1.0 2010-04-08 22:05:55 UTC 2025-11-18 22:53:44 UTC FDB003724 trans-1-Propenyl methyl thiosulfinate Trans-1-propenyl methyl 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). Trans-1-propenyl methyl thiosulfinate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Trans-1-propenyl methyl thiosulfinate can be found in soft-necked garlic, which makes trans-1-propenyl methyl thiosulfinate a potential biomarker for the consumption of this food product. C4H8OS2 136.236 136.001656258 (1E)-1-(methanesulfinylsulfanyl)prop-1-ene (1E)-1-(methanesulfinylsulfanyl)prop-1-ene C\C=C\SS(C)=O InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3+ FCQZRAVPZFRUNA-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 0.74 ALOGPS logs -0.87 ALOGPS solubility 1.84e+01 g/l ALOGPS logp 1.31 ChemAxon pka_strongest_basic -5.7 ChemAxon iupac (1E)-1-(methanesulfinylsulfanyl)prop-1-ene ChemAxon average_mass 136.236 ChemAxon mono_mass 136.001656258 ChemAxon smiles C\C=C\SS(C)=O ChemAxon formula C4H8OS2 ChemAxon inchi InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3+ ChemAxon inchikey FCQZRAVPZFRUNA-ONEGZZNKSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 36.09 ChemAxon polarizability 13.57 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 58758 Specdb::MsMs 58759 Specdb::MsMs 58760 Specdb::MsMs 114762 Specdb::MsMs 114763 Specdb::MsMs 114764 Specdb::MsMs 3599426 Specdb::MsMs 3599427 Specdb::MsMs 3599428 Specdb::MsMs 3599429 Specdb::MsMs 3599430 Specdb::MsMs 3599431 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682