1.0 2010-04-08 22:05:53 UTC 2025-11-18 22:53:17 UTC FDB003637 Methane sulfinothiocic acid 2-propenyl-ester Methane sulfinothiocic acid 2-propenyl-ester is a member of the class of compounds known as sulfonyls. Sulfonyls are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H). Methane sulfinothiocic acid 2-propenyl-ester is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methane sulfinothiocic acid 2-propenyl-ester can be found in soft-necked garlic, which makes methane sulfinothiocic acid 2-propenyl-ester a potential biomarker for the consumption of this food product. C4H8O2S2 152.23 151.996571846 1-(methanesulfonylsulfanyl)prop-1-ene 1-(methanesulfonylsulfanyl)prop-1-ene CC=CSS(C)(=O)=O InChI=1S/C4H8O2S2/c1-3-4-7-8(2,5)6/h3-4H,1-2H3 PGMBAYKBYBXNNR-UHFFFAOYSA-N belongs to the class of organic compounds known as sulfonyls. Sulfonyls are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H). Sulfonyls Organic compounds Organosulfur compounds Sulfonyls Aliphatic acyclic compounds Hydrocarbon derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Hydrocarbon derivative Organic oxide Organic oxygen compound Sulfenyl compound Sulfonyl logp 0.38 ALOGPS logs -1.37 ALOGPS solubility 6.55e+00 g/l ALOGPS logp 0.68 ChemAxon pka_strongest_basic -9.2 ChemAxon iupac 1-(methanesulfonylsulfanyl)prop-1-ene ChemAxon average_mass 152.23 ChemAxon mono_mass 151.996571846 ChemAxon smiles CC=CSS(C)(=O)=O ChemAxon formula C4H8O2S2 ChemAxon inchi InChI=1S/C4H8O2S2/c1-3-4-7-8(2,5)6/h3-4H,1-2H3 ChemAxon inchikey PGMBAYKBYBXNNR-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 36.92 ChemAxon polarizability 14.28 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 43593 Specdb::MsMs 43594 Specdb::MsMs 43595 Specdb::MsMs 127137 Specdb::MsMs 127138 Specdb::MsMs 127139 Specdb::MsMs 3599297 Specdb::MsMs 3599298 Specdb::MsMs 3599299 Specdb::MsMs 3599300 Specdb::MsMs 3599301 Specdb::MsMs 3599302 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682