1.0 2010-04-08 22:05:51 UTC 2025-11-18 22:53:03 UTC FDB003547 3-Methyl-2-cyclopentene-1-thione 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 Thioketones are compounds in which the oxygen of a ketone has been replaced by divalent sulfur R2C=S ( R not H ).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. C6H8S 112.19 112.034671432 3-methylcyclopent-2-ene-1-thione 3-methylcyclopent-2-ene-1-thione CC1=CC(=S)CC1 InChI=1S/C6H8S/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3 JBWUENDATZQNBX-UHFFFAOYSA-N belongs to the class of organic 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 Thioketones are compounds in which the oxygen of a ketone has been replaced by divalent sulfur R2C=S ( R not H ).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. Thioketones Organic compounds Organosulfur compounds Thiocarbonyl compounds Thioketones Aliphatic homomonocyclic compounds Hydrocarbon derivatives Aliphatic homomonocyclic compound Hydrocarbon derivative Thioketone logp 1.16 ALOGPS logs -1.72 ALOGPS solubility 2.15e+00 g/l ALOGPS logp 2.17 ChemAxon pka_strongest_acidic 19.14 ChemAxon iupac 3-methylcyclopent-2-ene-1-thione ChemAxon average_mass 112.19 ChemAxon mono_mass 112.034671432 ChemAxon smiles CC1=CC(=S)CC1 ChemAxon formula C6H8S ChemAxon inchi InChI=1S/C6H8S/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3 ChemAxon inchikey JBWUENDATZQNBX-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 37.01 ChemAxon polarizability 12.91 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 72576 Specdb::MsMs 72577 Specdb::MsMs 72578 Specdb::MsMs 131547 Specdb::MsMs 131548 Specdb::MsMs 131549 Specdb::MsMs 3599216 Specdb::MsMs 3599217 Specdb::MsMs 3599218 Specdb::MsMs 3599219 Specdb::MsMs 3599220 Specdb::MsMs 3599221 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682 0.088 0.088 0.088 mg/100 g