Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:53 UTC |
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Update date | 2019-11-26 03:11:46 UTC |
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Primary ID | FDB015526 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Methyl-3-(methylthio)furan |
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Description | 2-Methyl-3-(methylthio)furan belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 2-Methyl-3-(methylthio)furan is a beefy, cheese, and coffee tasting compound. 2-Methyl-3-(methylthio)furan has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-methyl-3-(methylthio)furan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-3-(methylthio)furan. |
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CAS Number | 63012-97-5 |
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Structure | |
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Synonyms | Synonym | Source |
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Dimethylthiofuran | HMDB | FEMA 3949 | HMDB | Furan, 2-methyl-3-(methylthio) | HMDB | 2-Methyl-3-(methylsulphanyl)furan | Generator | 2-Methyl-3-(methylthio)furan | db_source |
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Predicted Properties | |
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Chemical Formula | C6H8OS |
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IUPAC name | 2-methyl-3-(methylsulfanyl)furan |
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InChI Identifier | InChI=1S/C6H8OS/c1-5-6(8-2)3-4-7-5/h3-4H,1-2H3 |
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InChI Key | OQVAOEIMSKZGAL-UHFFFAOYSA-N |
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Isomeric SMILES | CSC1=C(C)OC=C1 |
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Average Molecular Weight | 128.192 |
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Monoisotopic Molecular Weight | 128.029585568 |
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Classification |
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Description | Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thioethers |
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Sub Class | Aryl thioethers |
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Direct Parent | Aryl thioethers |
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Alternative Parents | |
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Substituents | - Aryl thioether
- Alkylarylthioether
- Heteroaromatic compound
- Furan
- Oxacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 56.22%; H 6.29%; O 12.48%; S 25.01% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 2-Methyl-3-(methylthio)furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-7900000000-69ea50be550708af8609 | Spectrum | Predicted GC-MS | 2-Methyl-3-(methylthio)furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2-Methyl-3-(methylthio)furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-fd26ba038ec324e72582 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-1900000000-b28f611af1b59adf4491 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03k9-9500000000-0ccde865697fcf8ffca9 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-2900000000-50d04f133ecca363637b | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-8900000000-8316c39ccf4e20651310 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0005-9000000000-62576de647c70dbe47a5 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-2900000000-86205cd5b25efdc43e9a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-003r-9200000000-011f5a7552e2d0c41bbc | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f72-9000000000-71e015db7356a16818cc | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9200000000-d127672dde22ff6e7e94 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004l-8900000000-eb914019400be49867d4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-dfc81de829186fbb387c | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 459075 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 526618 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB36610 |
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CRC / DFC (Dictionary of Food Compounds) ID | KCZ71-I:KCZ70-H |
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EAFUS ID | 2324 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1374021 |
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SuperScent ID | 526618 |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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sulfurous |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| beefy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cheese |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| coffee |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| minty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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