Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:54 UTC |
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Update date | 2019-11-27 17:29:31 UTC |
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Primary ID | FDB015527 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Methyl-3-furanthiol |
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Description | 2-Methyl-3-furanthiol, also known as 2-methyl-3-furylmercaptan or 2-methyl-3-sulfanylfuran, 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. 2-Methyl-3-furanthiol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-3-furanthiol is a coconut, fishy, and meaty tasting compound. 2-Methyl-3-furanthiol has been detected, but not quantified in, fishes. This could make 2-methyl-3-furanthiol a potential biomarker for the consumption of these foods. |
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CAS Number | 28588-74-1 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Methyl, 3-furanethiol | HMDB | 2-Methyl-3-furylmercaptan | HMDB | 2-Methyl-3-furylthiol | HMDB | 2-Methyl-3-mercaptofuran | HMDB | 2-Methyl-3-sulfanylfuran | HMDB | 2-Methyl-furan-3-thiol | HMDB | 2-Methylfuran-3-thiol | HMDB | 3-Mercapto-2-methylfuran | HMDB | FEMA 3188 | HMDB | Furan-3-thiol, 2-methyl | HMDB | 2-Furanmethanethiol | HMDB | 2-Methyl-3-furanthiol | MeSH | 2-methyl-3-mercaptofuran | biospider | 2-methyl-3-sulfanylfuran | biospider | 2-methyl, 3-furanethiol | biospider | 3-Furanthiol, 2-methyl- | biospider |
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Predicted Properties | |
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Chemical Formula | C5H6OS |
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IUPAC name | 2-methylfuran-3-thiol |
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InChI Identifier | InChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3 |
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InChI Key | RUYNUXHHUVUINQ-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=C(S)C=CO1 |
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Average Molecular Weight | 114.166 |
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Monoisotopic Molecular Weight | 114.013935504 |
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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
- Oxacycle
- Arylthiol
- Organic oxygen compound
- Hydrocarbon derivative
- Organosulfur compound
- 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 52.60%; H 5.30%; O 14.01%; S 28.09% | 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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External Links |
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ChemSpider ID | 31587 |
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ChEMBL ID | CHEMBL3188696 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 34286 |
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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 | HMDB36611 |
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CRC / DFC (Dictionary of Food Compounds) ID | KCZ71-I:KCZ71-I |
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EAFUS ID | 2328 |
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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 | 28588-74-1 |
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GoodScent ID | rw1035411 |
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SuperScent ID | 34286 |
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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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meat |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| coconut |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| sulfury |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| meaty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fishy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| metallic |
- 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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