| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:15:22 UTC |
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| Update date | 2019-11-26 03:19:40 UTC |
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| Primary ID | FDB020940 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Dimethyl tetrasulfide |
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| Description | Dimethyl tetrasulfide, also known as 2,3,4,5-tetrathiahexane or tetrasulfide, dimethyl, belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). Dimethyl tetrasulfide is possibly neutral. Dimethyl tetrasulfide is a cabbage, garlic, and meaty tasting compound. Dimethyl tetrasulfide has been detected, but not quantified in, several different foods, such as garden onions, soft-necked garlics, cauliflowers, onion-family vegetables, and shiitakes. This could make dimethyl tetrasulfide a potential biomarker for the consumption of these foods. |
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| CAS Number | 5756-24-1 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Dimethyl tetrasulphide | Generator | | 1,4-Dimethyltetrasulfane | HMDB | | 1,4-Dimethyltetrasulfide | HMDB | | 2,3,4,5-Tetrathiahexane | HMDB | | Methyl tetrasulfide, 8ci | HMDB | | Tetrasulfide, dimethyl | HMDB | | Dimethyltetrasulphane | Generator | | Dimethyl tetrasulfide | MeSH | | Methyl tetrasulfide, 8CI | db_source |
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| Predicted Properties | |
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| Chemical Formula | C2H6S4 |
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| IUPAC name | dimethyltetrasulfane |
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| InChI Identifier | InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3 |
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| InChI Key | NPNIZCVKXVRCHF-UHFFFAOYSA-N |
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| Isomeric SMILES | CSSSSC |
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| Average Molecular Weight | 158.329 |
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| Monoisotopic Molecular Weight | 157.935232952 |
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| Classification |
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| Description | belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). |
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| Kingdom | Organic compounds |
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| Super Class | Organosulfur compounds |
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| Class | Sulfenyl compounds |
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| Sub Class | Not Available |
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| Direct Parent | Sulfenyl compounds |
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| Alternative Parents | |
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| Substituents | - Sulfenyl compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Role | Biological role: |
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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 | C 15.17%; H 3.82%; S 81.01% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Bp0.07 70° | 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 | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-004j-9200000000-d2c11999acc2236bfc1b | JSpectraViewer | MoNA | | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-004j-9200000000-d2c11999acc2236bfc1b | JSpectraViewer | MoNA | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9400000000-64f5a5695469a74230c0 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-b59f29b633cb7df35b18 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-2900000000-b45a6ba9da76097c1823 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9300000000-78b2e8c35f07fba33e63 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-c3c606e27e43bd1321b8 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4l-5900000000-a781795baf234dd51a9d | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-7900000000-66eab07e5e134e226303 | JSpectraViewer |
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| External Links |
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| ChemSpider ID | 72121 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 79828 |
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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 | HMDB41065 |
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| CRC / DFC (Dictionary of Food Compounds) ID | NHH76-R:NHH76-R |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | DIMETHYLTETRASULFIDE |
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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 | 5756-24-1 |
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| GoodScent ID | rw1043061 |
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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
| | 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
| | garlic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | meaty |
- 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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