Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:24:52 UTC |
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Update Date | 2022-03-07 02:55:13 UTC |
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HMDB ID | HMDB0037173 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Di-2-thienyl disulfide |
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Description | Di-2-thienyl disulfide 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. Di-2-thienyl disulfide is an earthy, mushroom, and rubbery tasting compound. Based on a literature review very few articles have been published on Di-2-thienyl disulfide. |
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Structure | InChI=1S/C8H6S4/c1-3-7(9-5-1)11-12-8-4-2-6-10-8/h1-6H |
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Synonyms | Value | Source |
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Di-2-thienyl disulphide | Generator | 2,2'-Bis(thienyl) disulfide | HMDB | 2,2'-Dithiobis(thiophene) | HMDB | 2,2'-Dithiobis-thiophene | HMDB | 2,2'-Dithiobisthiophene, 9ci | HMDB | 2,2'-Dithiodi-thiophene | HMDB | 2,2'-Dithiodithiophene | HMDB | 2-(2-Thienyldisulfanyl)thiophene | HMDB | 2-Thienyl disulfide | HMDB | alpha,Alpha'-dithienyl disulfide | HMDB | Bis(2-thienyl) disulphide | HMDB | Bis(2-thienyl)disulfide | HMDB | Disulfide, 2-thienyl | HMDB | Dithienyl disulfide | HMDB | FEMA 3323 | HMDB | 2-(Thiophen-2-yldisulphanyl)thiophene | Generator |
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Chemical Formula | C8H6S4 |
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Average Molecular Weight | 230.393 |
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Monoisotopic Molecular Weight | 229.935232952 |
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IUPAC Name | 2-(thiophen-2-yldisulfanyl)thiophene |
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Traditional Name | disulfide, 2-thienyl |
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CAS Registry Number | 6911-51-9 |
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SMILES | S(SC1=CC=CS1)C1=CC=CS1 |
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InChI Identifier | InChI=1S/C8H6S4/c1-3-7(9-5-1)11-12-8-4-2-6-10-8/h1-6H |
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InChI Key | YOLFWWMPGNMXFI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Organic disulfide
- Sulfenyl compound
- 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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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 56 - 57 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Di-2-thienyl disulfide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0059-9260000000-60ec2f75369ecf3dc805 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Di-2-thienyl disulfide 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-thienyl disulfide 10V, Positive-QTOF | splash10-001i-0090000000-1009984d984d5959c06a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-thienyl disulfide 20V, Positive-QTOF | splash10-001i-0090000000-5061dcfad600a338b616 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-thienyl disulfide 40V, Positive-QTOF | splash10-001j-4980000000-f2d98e46e0f4cc676dfd | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-thienyl disulfide 10V, Negative-QTOF | splash10-004i-0090000000-c3b84f7c01684a11f081 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-thienyl disulfide 20V, Negative-QTOF | splash10-004i-0190000000-9a3ab3ca78e67f4b6c74 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-thienyl disulfide 40V, Negative-QTOF | splash10-0a4i-9110000000-e66cd14befd5d026e2fc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-thienyl disulfide 10V, Positive-QTOF | splash10-001i-0090000000-6bad4794a9d77e397a28 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-thienyl disulfide 20V, Positive-QTOF | splash10-001i-0190000000-e97526ea6364b5a99ff6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-thienyl disulfide 40V, Positive-QTOF | splash10-01bm-9600000000-72c9626caeea07003202 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-thienyl disulfide 10V, Negative-QTOF | splash10-004i-0090000000-141c7e58c54b2a86639d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-thienyl disulfide 20V, Negative-QTOF | splash10-004i-0090000000-141c7e58c54b2a86639d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-thienyl disulfide 40V, Negative-QTOF | splash10-001i-9400000000-bbf1c68ba214eb0134cf | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB016169 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 21832 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 23347 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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