Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:41 UTC |
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Update date | 2015-07-20 23:33:31 UTC |
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Primary ID | FDB016861 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | S-(2-Furanylmethyl) methanethioate |
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Description | S-(2-Furanylmethyl) methanethioate belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. S-(2-Furanylmethyl) methanethioate is a butterscotch, coffee, and horseradish tasting compound. Based on a literature review a significant number of articles have been published on S-(2-Furanylmethyl) methanethioate. |
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CAS Number | 59020-90-5 |
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Structure | |
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Synonyms | Synonym | Source |
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S-(2-Furanylmethyl) methanethioic acid | Generator | 2-Furanmethanethiol formate | HMDB | 3-(2-Furanylmethyl) methanethioate | HMDB | FEMA 3158 | HMDB | Furfuryl mercaptan formate | HMDB | Furfuryl thioformate | HMDB | Furfurylthiol formate | HMDB | Methanethioic acid, 3-(2-furanylmethyl) ester | HMDB | Methanethioic acid, S-(2-furanylmethyl) ester | HMDB | S-(2-Furylmethyl) methanethioate | HMDB | {[(furan-2-yl)methyl]sulphanyl}carbaldehyde | Generator | S-(2-Furanylmethyl) methanethioate | db_source |
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Predicted Properties | |
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Chemical Formula | C6H6O2S |
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IUPAC name | [(furan-2-ylmethyl)sulfanyl]carbaldehyde |
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InChI Identifier | InChI=1S/C6H6O2S/c7-5-9-4-6-2-1-3-8-6/h1-3,5H,4H2 |
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InChI Key | GFAOAYJTEVHTLA-UHFFFAOYSA-N |
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Isomeric SMILES | O=CSCC1=CC=CO1 |
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Average Molecular Weight | 142.176 |
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Monoisotopic Molecular Weight | 142.008850126 |
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Classification |
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Description | Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Heteroaromatic compounds |
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Sub Class | Not Available |
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Direct Parent | Heteroaromatic compounds |
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Alternative Parents | |
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Substituents | - Heteroaromatic compound
- Furan
- Carbothioic s-ester
- Thiocarboxylic acid ester
- Oxacycle
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Carbonyl group
- 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 | Source: Biological location: |
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Role | Industrial application: 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 50.69%; H 4.25%; O 22.51%; S 22.55% | 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 | S-(2-Furanylmethyl) methanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9200000000-f84884a2f7f3bc2c4e02 | Spectrum | Predicted GC-MS | S-(2-Furanylmethyl) methanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-(2-Furanylmethyl) methanethioate, 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 | splash10-0006-0900000000-3b51c5c1186700a48b90 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ox-5900000000-318957701c2c44ac5c31 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9300000000-67ca741db7c57a73909e | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-d99d9cf1044e97be34b4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000x-7900000000-adc81274273dfeedee35 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-115j-9100000000-87ce41ea7b5ee3c1fcdc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03e9-9400000000-4639a5b0f0d29c887376 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9200000000-7c1ddbcdbc38fa95a75b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f89-9000000000-a79b862d91c6afe4e00e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1900000000-09e536f19b3fb08b32e0 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-3900000000-36c4670cd33741554c8b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-07w9-9200000000-1850cf3e81f8879d435c | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55975 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 62144 |
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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 | HMDB37731 |
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CRC / DFC (Dictionary of Food Compounds) ID | FTR38-B:KTO62-S |
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EAFUS ID | 1406 |
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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 | rw1035351 |
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SuperScent ID | 62144 |
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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 | |
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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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