1.0 2010-04-08 22:05:42 UTC 2015-07-20 21:52:01 UTC FDB003212 S-Methyl propanethioate Flavouring ingredient [CCD] 2-[(1H-Benzimidazol-2-ylmethyl)thio]-N-2-naphthylacetamide FEMA 4172 S-Methyl methylthiopropionate S-Methyl propanethioate S-Methyl thiopropanoate S-Methyl thiopropionate C4H8OS 104.171 104.029585568 1-(methylsulfanyl)propan-1-one 1-(methylsulfanyl)propan-1-one 5925-75-7 CCC(=O)SC InChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3 AIILTVHCLAEMDA-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 acids and derivatives Hydrocarbon derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Carbonyl group Carbothioic s-ester Carboxylic acid derivative Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thiocarboxylic acid ester Liquid logp 0.91 ALOGPS logs -0.77 ALOGPS solubility 1.79e+01 g/l ALOGPS logp 1.38 ChemAxon pka_strongest_basic -6 ChemAxon iupac 1-(methylsulfanyl)propan-1-one ChemAxon average_mass 104.171 ChemAxon mono_mass 104.029585568 ChemAxon smiles CCC(=O)SC ChemAxon formula C4H8OS ChemAxon inchi InChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3 ChemAxon inchikey AIILTVHCLAEMDA-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 28.34 ChemAxon polarizability 11.17 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12985 Specdb::CMs 135949 Specdb::CMs 143683 Specdb::NmrOneD 162849 Specdb::NmrOneD 162850 Specdb::NmrOneD 162851 Specdb::NmrOneD 162852 Specdb::NmrOneD 162853 Specdb::NmrOneD 162854 Specdb::NmrOneD 162855 Specdb::NmrOneD 162856 Specdb::NmrOneD 162857 Specdb::NmrOneD 162858 Specdb::NmrOneD 162859 Specdb::NmrOneD 162860 Specdb::NmrOneD 162861 Specdb::NmrOneD 162862 Specdb::NmrOneD 162863 Specdb::NmrOneD 162864 Specdb::NmrOneD 162865 Specdb::NmrOneD 162866 Specdb::NmrOneD 162867 Specdb::NmrOneD 162868 Specdb::MsIr 4158 Specdb::MsIr 4159 Specdb::MsMs 82968 Specdb::MsMs 82969 Specdb::MsMs 82970 Specdb::MsMs 144468 Specdb::MsMs 144469 Specdb::MsMs 144470 Specdb::MsMs 2329593 Specdb::MsMs 2329594 Specdb::MsMs 2329595 Specdb::MsMs 2636695 Specdb::MsMs 2636696 Specdb::MsMs 2636697 HMDB31192 #<Reference:0x000055ce317be3c8> alliaceous dairy milky sulfurous