1.0 2010-04-08 22:05:42 UTC 2019-11-26 02:58:37 UTC FDB003211 S-Methyl butanethioate Flavouring agent Butanethioic acid, s-methyl ester Butyric acid, thio-, s-methyl ester FEMA 3310 Methane n-thiolbutyrate Methanethiol butyrate Methanethiol n-butyrate Methyl thiobutanoate Methyl thiobutyrate Methyl thiolbutyrate S-Methyl butanethioate S-methyl thiobutanoate S-methyl thiobutyrate C5H10OS 118.197 118.045235632 1-(methylsulfanyl)butan-1-one 1-(methylsulfanyl)butan-1-one 2432-51-1 CCCC(=O)SC InChI=1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3 GRLJIIJNZJVMGP-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. Fatty acyl thioesters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Aliphatic acyclic compounds Carbonyl compounds Carbothioic S-esters Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Sulfenyl compounds Thioesters Aliphatic acyclic compound Carbonyl group Carbothioic s-ester Carboxylic acid derivative Fatty acyl thioester Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Liquid logp 1.62 ALOGPS logs -1.22 ALOGPS solubility 7.07e+00 g/l ALOGPS logp 1.82 ChemAxon pka_strongest_basic -6 ChemAxon iupac 1-(methylsulfanyl)butan-1-one ChemAxon average_mass 118.197 ChemAxon mono_mass 118.045235632 ChemAxon smiles CCCC(=O)SC ChemAxon formula C5H10OS ChemAxon inchi InChI=1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3 ChemAxon inchikey GRLJIIJNZJVMGP-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 32.94 ChemAxon polarizability 13.01 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4156 Specdb::MsIr 4157 Specdb::CMs 24887 Specdb::CMs 161060 Specdb::MsMs 78000 Specdb::MsMs 78001 Specdb::MsMs 78002 Specdb::MsMs 138249 Specdb::MsMs 138250 Specdb::MsMs 138251 Specdb::MsMs 3035402 Specdb::MsMs 3035403 Specdb::MsMs 3035404 Specdb::MsMs 3104870 Specdb::MsMs 3104871 Specdb::MsMs 3104872 Specdb::NmrOneD 162829 Specdb::NmrOneD 162830 Specdb::NmrOneD 162831 Specdb::NmrOneD 162832 Specdb::NmrOneD 162833 Specdb::NmrOneD 162834 Specdb::NmrOneD 162835 Specdb::NmrOneD 162836 Specdb::NmrOneD 162837 Specdb::NmrOneD 162838 Specdb::NmrOneD 162839 Specdb::NmrOneD 162840 Specdb::NmrOneD 162841 Specdb::NmrOneD 162842 Specdb::NmrOneD 162843 Specdb::NmrOneD 162844 Specdb::NmrOneD 162845 Specdb::NmrOneD 162846 Specdb::NmrOneD 162847 Specdb::NmrOneD 162848 HMDB31191 #<Reference:0x000055ce31eaf178> Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 animal cabbage cheese garlic putrid sulfury