1.0 2010-04-08 22:05:52 UTC 2025-11-18 22:53:14 UTC FDB003599 Ethyl 2-propene sulfinate Ethyl 2-propene sulfinate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl 2-propene sulfinate can be found in soft-necked garlic, which makes ethyl 2-propene sulfinate a potential biomarker for the consumption of this food product. C5H10O2S 134.19 134.040150736 ethyl prop-2-ene-1-sulfinate ethyl prop-2-ene-1-sulfinate CCOS(=O)CC=C InChI=1S/C5H10O2S/c1-3-5-8(6)7-4-2/h3H,1,4-5H2,2H3 FUZBQGFVQBLMHA-UHFFFAOYSA-N belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Allyl sulfur compounds Organic compounds Organosulfur compounds Allyl sulfur compounds Aliphatic acyclic compounds Alkanesulfinic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Aliphatic acyclic compound Alkanesulfinic acid or derivatives Allyl sulfur compound Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Sulfinic acid derivative logp 0.80 ALOGPS logs -0.73 ALOGPS solubility 2.49e+01 g/l ALOGPS logp 1.21 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac ethyl prop-2-ene-1-sulfinate ChemAxon average_mass 134.19 ChemAxon mono_mass 134.040150736 ChemAxon smiles CCOS(=O)CC=C ChemAxon formula C5H10O2S ChemAxon inchi InChI=1S/C5H10O2S/c1-3-5-8(6)7-4-2/h3H,1,4-5H2,2H3 ChemAxon inchikey FUZBQGFVQBLMHA-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 34.02 ChemAxon polarizability 13.74 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 74724 Specdb::MsMs 74725 Specdb::MsMs 74726 Specdb::MsMs 134190 Specdb::MsMs 134191 Specdb::MsMs 134192 Specdb::MsMs 3599273 Specdb::MsMs 3599274 Specdb::MsMs 3599275 Specdb::MsMs 3599276 Specdb::MsMs 3599277 Specdb::MsMs 3599278 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682