1,2-Dimercaptocyclopentane
PubChem CID: 12371414
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,2-dimercaptocyclopentane, 89211-39-2, Cyclopentane-1,2-dithiol, SCHEMBL62317, DTXSID80494842, YZVNURZNMBCWGG-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 2.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | SCCCCC5S |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Thiols |
| Description | 1,2-dimercaptocyclopentane is a member of the class of compounds known as alkylthiols. Alkylthiols are organic compounds containing the thiol functional group linked to an alkyl chain. 1,2-dimercaptocyclopentane is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,2-dimercaptocyclopentane can be found in soft-necked garlic, which makes 1,2-dimercaptocyclopentane a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Alkylthiols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 55.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclopentane-1,2-dithiol |
| Prediction Hob | 1.0 |
| Class | Thiols |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.8 |
| Superclass | Organosulfur compounds |
| Subclass | Alkylthiols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10S2 |
| Scaffold Graph Node Bond Level | C1CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZVNURZNMBCWGG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,2-dimercaptocyclopentane |
| Esol Class | Very soluble |
| Functional Groups | CS |
| Compound Name | 1,2-Dimercaptocyclopentane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.022 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.022 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 134.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.7938678 |
| Inchi | InChI=1S/C5H10S2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2 |
| Smiles | C1CC(C(C1)S)S |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkylthiols |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all