3-Methyl-2-cyclopentene-1-thione
PubChem CID: 14252428
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| Compound Synonyms | 3-Methyl-2-cyclopentene-1-thione, 30221-52-4, 3-methyl-2-cyclopentene-1-thion, DTXSID60558052, JBWUENDATZQNBX-UHFFFAOYSA-N, 3-Methylcyclopent-2-ene-1-thione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | CC=CC=S)CC5 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Thiocarbonyl compounds |
| Description | 3-methyl-2-cyclopentene-1-thione is a member of the class of compounds known as thioketones. Thioketones are compounds in which the oxygen of a ketone has been replaced by divalent sulfur R2C=S ( R not H ). Thioketones that have an alpha-hydrogen interconvert with Thioenols. Moreover, they interconvert with thioaldehydes. 3-methyl-2-cyclopentene-1-thione is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-methyl-2-cyclopentene-1-thione can be found in soft-necked garlic, which makes 3-methyl-2-cyclopentene-1-thione a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | SC1CCCC1 |
| Classyfire Subclass | Thioketones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 122.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylcyclopent-2-ene-1-thione |
| Prediction Hob | 1.0 |
| Class | Thiocarbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.1 |
| Superclass | Organosulfur compounds |
| Subclass | Thioketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8S |
| Scaffold Graph Node Bond Level | S=C1C=CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBWUENDATZQNBX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3-methylcyclopent-2-ene-1-thione |
| Esol Class | Very soluble |
| Functional Groups | CC1=CC(=S)CC1 |
| Compound Name | 3-Methyl-2-cyclopentene-1-thione |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.035 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.035 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.1971214 |
| Inchi | InChI=1S/C6H8S/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3 |
| Smiles | CC1=CC(=S)CC1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Thioketones |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all