1.0 2010-04-08 22:05:53 UTC 2025-11-18 22:53:22 UTC FDB003651 Methyl-trans-1-propenyl thiosulfinate Methyl-1-propenyl thiosulfinate is a member of the class of compounds known as thiosulfinic acid esters. Thiosulfinic acid esters are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). Methyl-1-propenyl thiosulfinate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl-1-propenyl thiosulfinate can be found in soft-necked garlic, which makes methyl-1-propenyl thiosulfinate a potential biomarker for the consumption of this food product. C4H8OS2 136.236 136.001656258 {[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}methane {[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}methane CSS(=O)\C=C\C InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3+ LXYFYPXBSIMFKX-ONEGZZNKSA-N belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). Thiosulfinic acid esters Organic compounds Organic acids and derivatives Thiosulfinic acid esters Aliphatic acyclic compounds Hydrocarbon derivatives Organic oxides Sulfenyl compounds Sulfinyl compounds Aliphatic acyclic compound Hydrocarbon derivative Organic oxide Organic oxygen compound Organosulfur compound Sulfenyl compound Sulfinyl compound Thiosulfinic acid ester logp 0.66 ALOGPS logs -0.85 ALOGPS solubility 1.94e+01 g/l ALOGPS logp 1.66 ChemAxon pka_strongest_basic -5.6 ChemAxon iupac {[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}methane ChemAxon average_mass 136.236 ChemAxon mono_mass 136.001656258 ChemAxon smiles CSS(=O)\C=C\C ChemAxon formula C4H8OS2 ChemAxon inchi InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3+ ChemAxon inchikey LXYFYPXBSIMFKX-ONEGZZNKSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 35.93 ChemAxon polarizability 13.8 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 106119 Specdb::MsMs 106120 Specdb::MsMs 106121 Specdb::MsMs 172782 Specdb::MsMs 172783 Specdb::MsMs 172784 Specdb::MsMs 3599324 Specdb::MsMs 3599325 Specdb::MsMs 3599326 Specdb::MsMs 3599327 Specdb::MsMs 3599328 Specdb::MsMs 3599329 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682