1.0 2010-04-08 22:11:37 UTC 2015-07-20 23:14:18 UTC FDB015062 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate Flavour enhancer, e.g. for strawberry flavour 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate C6H10O3S 162.207 162.035064876 1-(methylsulfanyl)-1-oxopropan-2-yl acetate 1-(methylsulfanyl)-1-oxopropan-2-yl acetate 74586-09-7 CSC(=O)C(C)OC(C)=O InChI=1S/C6H10O3S/c1-4(6(8)10-3)9-5(2)7/h4H,1-3H3 BYXWIZRQYXPTSL-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 0.89 ALOGPS logs -1.28 ALOGPS solubility 8.43e+00 g/l ALOGPS logp 0.87 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac 1-(methylsulfanyl)-1-oxopropan-2-yl acetate ChemAxon average_mass 162.207 ChemAxon mono_mass 162.035064876 ChemAxon smiles CSC(=O)C(C)OC(C)=O ChemAxon formula C6H10O3S ChemAxon inchi InChI=1S/C6H10O3S/c1-4(6(8)10-3)9-5(2)7/h4H,1-3H3 ChemAxon inchikey BYXWIZRQYXPTSL-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 39.06 ChemAxon polarizability 15.93 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12391 Specdb::CMs 130376 Specdb::CMs 138110 Specdb::MsIr 7192 Specdb::MsIr 7193 Specdb::NmrOneD 134298 Specdb::NmrOneD 134299 Specdb::NmrOneD 134300 Specdb::NmrOneD 134301 Specdb::NmrOneD 134302 Specdb::NmrOneD 134303 Specdb::NmrOneD 134304 Specdb::NmrOneD 134305 Specdb::NmrOneD 134306 Specdb::NmrOneD 134307 Specdb::NmrOneD 134308 Specdb::NmrOneD 134309 Specdb::NmrOneD 134310 Specdb::NmrOneD 134311 Specdb::NmrOneD 134312 Specdb::NmrOneD 134313 Specdb::NmrOneD 134314 Specdb::NmrOneD 134315 Specdb::NmrOneD 134316 Specdb::NmrOneD 134317 Specdb::MsMs 82026 Specdb::MsMs 82027 Specdb::MsMs 82028 Specdb::MsMs 143274 Specdb::MsMs 143275 Specdb::MsMs 143276 Specdb::MsMs 2401670 Specdb::MsMs 2401671 Specdb::MsMs 2401672 Specdb::MsMs 2533689 Specdb::MsMs 2533690 Specdb::MsMs 2533691 HMDB36204 #<Reference:0x00007f093c1964e0>