1.0 2010-04-08 22:05:55 UTC 2025-11-18 22:53:43 UTC FDB003723 trans-1-Propenyl allyl thiosulfinate S-1-propenyl 2-propenesulfinothioate 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). S-1-propenyl 2-propenesulfinothioate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). S-1-propenyl 2-propenesulfinothioate can be found in onion-family vegetables, which makes S-1-propenyl 2-propenesulfinothioate a potential biomarker for the consumption of this food product. C6H10OS2 162.273 162.017306322 (1E)-1-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene (1E)-1-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene C\C=C\SS(=O)CC=C InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-5H,2,6H2,1H3/b5-3+ UALJWNWDDJRJTL-HWKANZROSA-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 Allyl sulfur compounds Hydrocarbon derivatives Organic oxides Sulfenyl compounds Sulfinyl compounds Aliphatic acyclic compound Allyl sulfur compound Hydrocarbon derivative Organic oxide Organic oxygen compound Organosulfur compound Sulfenyl compound Sulfinyl compound Thiosulfinic acid ester logp 1.47 ALOGPS logs -1.13 ALOGPS solubility 1.20e+01 g/l ALOGPS logp 2.17 ChemAxon pka_strongest_basic -5.8 ChemAxon iupac (1E)-1-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene ChemAxon average_mass 162.273 ChemAxon mono_mass 162.017306322 ChemAxon smiles C\C=C\SS(=O)CC=C ChemAxon formula C6H10OS2 ChemAxon inchi InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-5H,2,6H2,1H3/b5-3+ ChemAxon inchikey UALJWNWDDJRJTL-HWKANZROSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 45.17 ChemAxon polarizability 16.59 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25261 Specdb::CMs 158934 Specdb::MsIr 5719 Specdb::MsIr 5720 Specdb::MsMs 96384 Specdb::MsMs 96385 Specdb::MsMs 96386 Specdb::MsMs 160854 Specdb::MsMs 160855 Specdb::MsMs 160856 Specdb::MsMs 2838123 Specdb::MsMs 2838124 Specdb::MsMs 2838125 Specdb::MsMs 2867547 Specdb::MsMs 2867548 Specdb::MsMs 2867549 Specdb::NmrOneD 114938 Specdb::NmrOneD 114939 Specdb::NmrOneD 114940 Specdb::NmrOneD 114941 Specdb::NmrOneD 114942 Specdb::NmrOneD 114943 Specdb::NmrOneD 114944 Specdb::NmrOneD 114945 Specdb::NmrOneD 114946 Specdb::NmrOneD 114947 Specdb::NmrOneD 114948 Specdb::NmrOneD 114949 Specdb::NmrOneD 114950 Specdb::NmrOneD 114951 Specdb::NmrOneD 114952 Specdb::NmrOneD 114953 Specdb::NmrOneD 114954 Specdb::NmrOneD 114955 Specdb::NmrOneD 114956 Specdb::NmrOneD 114957 HMDB0032751 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682