| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2011-09-26 22:53:14 UTC |
|---|
| Update date | 2015-07-21 06:59:50 UTC |
|---|
| Primary ID | FDB029635 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | tetrahydrothiophene |
|---|
| 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. |
|---|
| CAS Number | 110-01-0 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| Tetramethylene sulfide | ChEBI | | Thiacyclopentane | ChEBI | | Thiolan | ChEBI | | Thiophane | ChEBI | | Tetramethylene sulphide | Generator | | THT, Thiophene | MeSH |
|
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C4H8S |
|---|
| IUPAC name | thiolane |
|---|
| InChI Identifier | InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2 |
|---|
| InChI Key | RAOIDOHSFRTOEL-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | C1CCSC1 |
|---|
| Average Molecular Weight | 88.171 |
|---|
| Monoisotopic Molecular Weight | 88.034670946 |
|---|
| Classification |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Thiolanes |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Thiolanes |
|---|
| Alternative Parents | |
|---|
| Substituents | - Thiolane
- Dialkylthioether
- Thioether
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aliphatic heteromonocyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Ontology | No ontology term |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Not Available | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | Not Available | |
|---|
| Melting Point | Not Available | |
|---|
| Boiling Point | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental pKa | Not Available | |
|---|
| Isoelectric point | Not Available | |
|---|
| Charge | Not Available | |
|---|
| Optical Rotation | Not Available | |
|---|
| Spectroscopic UV Data | Not Available | |
|---|
| Density | Not Available | |
|---|
| Refractive Index | Not Available | |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| 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 |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-9000000000-17ca9339f49d221e25ee | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9000000000-348b0ebfdd795a2a2f5c | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004u-9000000000-6b6f2bfe470a37b9cae9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-56e06d19b9b8da13872e | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-71badb789afd1ade3e6f | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-0dfab71093d4bcb90014 | 2016-08-04 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | 110-01-0 |
|---|
| GoodScent ID | rw1287701 |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | | Flavor | Citations |
|---|
| 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.
|
|
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
