| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-26 22:53:14 UTC |
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| Update date | 2015-07-21 06:59:50 UTC |
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| Primary ID | FDB029635 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | tetrahydrothiophene |
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| Description | tetrahydrothiophene, also known as tetramethylene sulfide or thiacyclopentane, belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. tetrahydrothiophene exists in all living organisms, ranging from bacteria to humans. tetrahydrothiophene is a cabbage tasting compound. Based on a literature review very few articles have been published on tetrahydrothiophene. |
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| CAS Number | 110-01-0 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Tetramethylene sulfide | ChEBI | | Thiacyclopentane | ChEBI | | Thiolan | ChEBI | | Thiophane | ChEBI | | Tetramethylene sulphide | Generator | | THT, Thiophene | MeSH |
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| Predicted Properties | |
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| Chemical Formula | C4H8S |
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| IUPAC name | thiolane |
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| InChI Identifier | InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2 |
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| InChI Key | RAOIDOHSFRTOEL-UHFFFAOYSA-N |
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| Isomeric SMILES | C1CCSC1 |
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| Average Molecular Weight | 88.171 |
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| Monoisotopic Molecular Weight | 88.034670946 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Thiolanes |
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| Sub Class | Not Available |
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| Direct Parent | Thiolanes |
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| Alternative Parents | |
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| Substituents | - Thiolane
- Dialkylthioether
- Thioether
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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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 | Not Available | |
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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 | tetrahydrothiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002u-9000000000-e308aba945c70122fb16 | Spectrum | | Predicted GC-MS | tetrahydrothiophene, 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 | splash10-000i-9000000000-17ca9339f49d221e25ee | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9000000000-348b0ebfdd795a2a2f5c | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004u-9000000000-6b6f2bfe470a37b9cae9 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-56e06d19b9b8da13872e | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-71badb789afd1ade3e6f | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-0dfab71093d4bcb90014 | Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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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 | 110-01-0 |
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| GoodScent ID | rw1287701 |
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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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| cabbage |
- 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
- 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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