| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:13:43 UTC |
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| Update date | 2019-11-26 03:16:11 UTC |
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| Primary ID | FDB018460 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3,3-Dimethyl-1,2-dithiolane |
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| Description | 3,3-Dimethyl-1,2-dithiolane belongs to the class of organic compounds known as 1,2-dithiolanes. These are organic compounds containing a 1,2-dithiolane ring. 1,2-dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 2- ring positions. 3,3-Dimethyl-1,2-dithiolane has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 3,3-dimethyl-1,2-dithiolane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,3-Dimethyl-1,2-dithiolane. |
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| CAS Number | 58384-57-9 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C5H10S2 |
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| IUPAC name | 3,3-dimethyl-1,2-dithiolane |
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| InChI Identifier | InChI=1S/C5H10S2/c1-5(2)3-4-6-7-5/h3-4H2,1-2H3 |
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| InChI Key | LFHJFWOMFQJUBC-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1(C)CCSS1 |
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| Average Molecular Weight | 134.263 |
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| Monoisotopic Molecular Weight | 134.0223917 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as 1,2-dithiolanes. These are organic compounds containing a 1,2-dithiolane ring. 1,2-Dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 2- ring positions. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Dithiolanes |
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| Sub Class | 1,2-dithiolanes |
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| Direct Parent | 1,2-dithiolanes |
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| Alternative Parents | |
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| Substituents | - 1,2-dithiolane
- Organic disulfide
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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 |
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| Physico-Chemical Properties - Experimental | |
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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 | 3,3-Dimethyl-1,2-dithiolane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9200000000-bcda88d541a69e17030f | Spectrum | | Predicted GC-MS | 3,3-Dimethyl-1,2-dithiolane, 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-0900000000-a200a10140041780324f | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2900000000-6d2c7d16e307f2261224 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gbi-9200000000-b0eddb30bb7f8a547f69 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00lr-9700000000-0aa7b09b08dde72aa86a | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kb-9200000000-3e81ddd443d0b6918459 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-9100000000-ee3962e3ec865ad66508 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-8253c37b254e05d8da34 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01x0-9500000000-c0a16d3a8b5aa3263f4c | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0900000000-7b8a56ce4fe42beca994 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f79-2900000000-e8286f6c22830b80e8fc | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002f-9100000000-3080c3df811f41597d98 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0adi-9000000000-8dc7453f22783ddd5b51 | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 4955984 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 6453614 |
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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 | HMDB38974 |
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| CRC / DFC (Dictionary of Food Compounds) ID | LKX74-Q:LKX74-Q |
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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 | Not Available |
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| GoodScent ID | Not Available |
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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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| 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 | Not Available |
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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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