1.0 2010-04-08 22:14:31 UTC 2017-04-03 04:52:47 UTC FDB019685 Methylthio 2-(propanoyloxy)propanoate Flavouring ingredient FEMA 3790 Propionyllactic acid thiomethyl ester S-Methyl-2-(propionyloxy)propanethioate C7H12O3S 176.233 176.05071494 1-(methylsulfanyl)-1-oxopropan-2-yl propanoate 1-(methylsulfanyl)-1-oxopropan-2-yl propanoate 56-40-6 CCC(=O)OC(C)C(=O)SC InChI=1S/C7H12O3S/c1-4-6(8)10-5(2)7(9)11-3/h5H,4H2,1-3H3 VCLWCQBHEOFVMO-UHFFFAOYSA-N belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). Thioesters Organic compounds Organic acids and derivatives Thiocarboxylic acids and derivatives Thioesters Aliphatic acyclic compounds Carbonyl compounds Carbothioic S-esters Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Carbonyl group Carbothioic s-ester Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thiocarboxylic acid ester logp 0.96 ALOGPS logs -1.53 ALOGPS solubility 5.20e+00 g/l ALOGPS logp 1.57 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac 1-(methylsulfanyl)-1-oxopropan-2-yl propanoate ChemAxon average_mass 176.233 ChemAxon mono_mass 176.05071494 ChemAxon smiles CCC(=O)OC(C)C(=O)SC ChemAxon formula C7H12O3S ChemAxon inchi InChI=1S/C7H12O3S/c1-4-6(8)10-5(2)7(9)11-3/h5H,4H2,1-3H3 ChemAxon inchikey VCLWCQBHEOFVMO-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 43.68 ChemAxon polarizability 17.84 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23725 Specdb::CMs 138009 Specdb::CMs 145743 Specdb::MsIr 8462 Specdb::MsIr 8463 Specdb::MsMs 318586 Specdb::MsMs 318587 Specdb::MsMs 318588 Specdb::MsMs 365395 Specdb::MsMs 365396 Specdb::MsMs 365397 Specdb::MsMs 2308701 Specdb::MsMs 2308702 Specdb::MsMs 2308703 Specdb::MsMs 2654297 Specdb::MsMs 2654298 Specdb::MsMs 2654299 Specdb::NmrOneD 37982 Specdb::NmrOneD 37983 Specdb::NmrOneD 37984 Specdb::NmrOneD 37985 Specdb::NmrOneD 37986 Specdb::NmrOneD 37987 Specdb::NmrOneD 37988 Specdb::NmrOneD 37989 Specdb::NmrOneD 37990 Specdb::NmrOneD 37991 Specdb::NmrOneD 37992 Specdb::NmrOneD 37993 Specdb::NmrOneD 37994 Specdb::NmrOneD 37995 Specdb::NmrOneD 37996 Specdb::NmrOneD 37997 Specdb::NmrOneD 37998 Specdb::NmrOneD 37999 Specdb::NmrOneD 38000 Specdb::NmrOneD 38001 HMDB40003 #<Reference:0x000055ce32faf978>