2,5-Dimethyltetrahydrothiophene
PubChem CID: 15247
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| Compound Synonyms | 2,5-Dimethyltetrahydrothiophene, 2,5-dimethylthiolane, ZKK2BG3AAJ, Thiophene, tetrahydro-2,5-dimethyl-, 1551-31-1, UNII-ZKK2BG3AAJ, TETRAHYDRODIMETHYLTHIOPHENE, 2,5-dimethylsulfolane, TETRAHYDRO-2,5-DIMETHYLTHIOPHENE, 2,5-dimethylsulpholane, Thiolane, 2,5-dimethyl, 2,5-DIMETHYLTHIOPHANE, SCHEMBL576319, DTXSID40871115, IBKCTZVPGMUZGZ-UHFFFAOYSA-N, 2,5-DIMETHYL PERHYDROTHIOPHENE, J1.552.549E, Q27295646, 55569-78-3 |
|---|---|
| Topological Polar Surface Area | 25.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Description | 2,5-dimethyltetrahydrothiophene is a member of the class of compounds known as thiolanes. Thiolanes are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. 2,5-dimethyltetrahydrothiophene can be found in soft-necked garlic, which makes 2,5-dimethyltetrahydrothiophene a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 53.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethylthiolane |
| Prediction Hob | 1.0 |
| Class | Thiolanes |
| Xlogp | 2.2 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C6H12S |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBKCTZVPGMUZGZ-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 2,5-Dimethyltetrahydrothiophene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.066 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.066 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 116.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -1.9655198 |
| Inchi | InChI=1S/C6H12S/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3 |
| Smiles | CC1CCC(S1)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Thiolanes |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all