Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:32:14 UTC |
---|
Update Date | 2023-02-21 17:19:07 UTC |
---|
HMDB ID | HMDB0029720 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 2-Thiophenethiol |
---|
Description | 2-Thiophenethiol 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-Thiophenethiol is a burnt, caramel, and coffee tasting compound. Based on a literature review very few articles have been published on 2-Thiophenethiol. |
---|
Structure | InChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H |
---|
Synonyms | Value | Source |
---|
2-Mercaptothiophene | HMDB | 2-Thienyl hydrosulfide | HMDB | 2-Thienyl mercaptan | HMDB | 2-Thienylthiol | HMDB | FEMA 3062 | HMDB | Thienylmercaptan | HMDB | Thiophene-2-thiol | HMDB |
|
---|
Chemical Formula | C4H4S2 |
---|
Average Molecular Weight | 116.205 |
---|
Monoisotopic Molecular Weight | 115.975441508 |
---|
IUPAC Name | thiophene-2-thiol |
---|
Traditional Name | thiophene-2-thiol |
---|
CAS Registry Number | 7774-74-5 |
---|
SMILES | SC1=CC=CS1 |
---|
InChI Identifier | InChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H |
---|
InChI Key | SWEDAZLCYJDAGW-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Heteroaromatic compounds |
---|
Sub Class | Not Available |
---|
Direct Parent | Heteroaromatic compounds |
---|
Alternative Parents | |
---|
Substituents | - Heteroaromatic compound
- Thiophene
- Arylthiol
- Hydrocarbon derivative
- Organosulfur compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Liquid |
---|
Experimental Molecular Properties | |
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2-Thiophenethiol GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-9700000000-941baa5206d635680710 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Thiophenethiol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Thiophenethiol 10V, Positive-QTOF | splash10-014i-0900000000-1e07ed4a5279c937cf04 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Thiophenethiol 20V, Positive-QTOF | splash10-014l-9800000000-9d6fe29e4089cff42c08 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Thiophenethiol 40V, Positive-QTOF | splash10-01c3-9400000000-fbfdb77abe849595e37a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Thiophenethiol 10V, Negative-QTOF | splash10-03di-0900000000-835ce781725c1fb00baf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Thiophenethiol 20V, Negative-QTOF | splash10-03di-1900000000-ba10ba1364d3501ec994 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Thiophenethiol 40V, Negative-QTOF | splash10-0bt9-9400000000-461f2fbf366d4dea59c0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Thiophenethiol 10V, Negative-QTOF | splash10-0a4i-9200000000-f54aced1ba98e5634ca8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Thiophenethiol 20V, Negative-QTOF | splash10-03di-8900000000-1e9786efc5cd52c467df | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Thiophenethiol 40V, Negative-QTOF | splash10-03di-1900000000-1be966c5afbe187a4f21 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Thiophenethiol 10V, Positive-QTOF | splash10-014i-0900000000-83c7d2538e75d92bf945 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Thiophenethiol 20V, Positive-QTOF | splash10-00xr-9700000000-16603e7ceadb8070c651 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Thiophenethiol 40V, Positive-QTOF | splash10-00di-9000000000-2e925f027190497899fd | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
|
---|
Biological Properties |
---|
Cellular Locations | |
---|
Biospecimen Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| Not Available |
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB000914 |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 455932 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 522674 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | rw1057671 |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
---|