Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:08 UTC |
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Update date | 2015-07-20 22:23:18 UTC |
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Primary ID | FDB008537 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Thiophenemethanethiol |
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Description | 2-Thiophenemethanethiol 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-Thiophenemethanethiol is a coffee, fishy, and roast tasting compound. Based on a literature review a significant number of articles have been published on 2-Thiophenemethanethiol. |
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CAS Number | 6258-63-5 |
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Structure | |
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Synonyms | Synonym | Source |
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2-(Mercaptomethyl)thiophene | HMDB | 2-Thenyl mercaptan | HMDB | 2-Thenylmercaptan | HMDB | 2-Thenylthiol | HMDB | 2-Thienylmethanethiol | HMDB | 2-Thiophenemethenethiol | HMDB | Thenyl mercaptan | HMDB | Thiophene-2-methanethiol | HMDB |
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Predicted Properties | |
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Chemical Formula | C5H6S2 |
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IUPAC name | thiophen-2-ylmethanethiol |
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InChI Identifier | InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 |
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InChI Key | GCZQHDFWKVMZOE-UHFFFAOYSA-N |
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Isomeric SMILES | SCC1=CC=CS1 |
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Average Molecular Weight | 130.231 |
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Monoisotopic Molecular Weight | 129.991091572 |
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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
- Thiophene
- Alkylthiol
- Hydrocarbon derivative
- Organosulfur 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 | Biological location: Source: |
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Role | Industrial application: |
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Physico-Chemical Properties |
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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 46.11%; H 4.64%; S 49.24% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp15 86° | DFC |
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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 | d19.54 1.17 | DFC |
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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-Thiophenemethanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9200000000-1a10fdeef386965883dd | Spectrum | Predicted GC-MS | 2-Thiophenemethanethiol, 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 | splash10-001i-0900000000-fd4c5496c910a0bf0d53 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-1900000000-d11642303a2a37cdc48e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uej-9000000000-598c6ff4dc6b3727a2a1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1900000000-bdb94b5d422ad73a64f3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-9700000000-ea39e2ed081a2fd6f475 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-0459a85c6e605c8c3961 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0059-4900000000-f2fbae062ced633633d8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ai-9500000000-cf3a0eca90cfaf12341a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-11032f79692cc0fdf57d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001j-7900000000-3520dd2bf0771169c028 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-bc6c4c118658f3122312 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udj-9000000000-5ef1370f36052cad6595 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 72624 |
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ChEMBL ID | CHEMBL152603 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 80408 |
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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 | HMDB31853 |
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CRC / DFC (Dictionary of Food Compounds) ID | DNB44-M:DNB44-M |
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EAFUS ID | Not Available |
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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 | 6258-63-5 |
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GoodScent ID | rw1034941 |
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SuperScent ID | Not Available |
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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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sulfur |
- 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
| roast |
- 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.
| fishy |
- 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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