1.0 2010-04-08 22:05:42 UTC 2019-11-26 02:58:36 UTC FDB003209 S-Methyl thioacetate Found in melon, strawberry, passion fruit, onion, cheese, cooked meats, beer, whiskies, wines and coffee. Flavouring agent Acetic acid, thio-, s-methyl ester CH3C(O)SCH3 Ethanethioate, S-methyl ester Ethanethioic acid, methyl ester Ethanethioic acid, s-methyl ester FEMA 3876 Methanethiol acetate Methanethiol acetic acid Methyl ethanethioate Methyl ethanethioic acid Methyl thioacetate Methyl thioacetic acid Methyl thiolacetate Methylthioacetate Methylthioacetic acid S-methyl ethanethioate S-Methyl thioacetate Thioacetate S-methyl ester Thioacetic acid s-methyl ester C3H6OS 90.144 90.013935504 1-(methylsulfanyl)ethan-1-one S-methyl thioacetate 1534-08-3 CSC(C)=O InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3 OATSQCXMYKYFQO-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 thioester Liquid logp 0.27 ALOGPS logs -0.53 ALOGPS solubility 2.68e+01 g/l ALOGPS logp 0.68 ChemAxon pka_strongest_basic -6 ChemAxon iupac 1-(methylsulfanyl)ethan-1-one ChemAxon average_mass 90.144 ChemAxon mono_mass 90.013935504 ChemAxon smiles CSC(C)=O ChemAxon formula C3H6OS ChemAxon inchi InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3 ChemAxon inchikey OATSQCXMYKYFQO-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 23.71 ChemAxon polarizability 9.17 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18928 Specdb::CMs 164974 Specdb::MsIr 4152 Specdb::MsIr 4153 Specdb::NmrOneD 162789 Specdb::NmrOneD 162790 Specdb::NmrOneD 162791 Specdb::NmrOneD 162792 Specdb::NmrOneD 162793 Specdb::NmrOneD 162794 Specdb::NmrOneD 162795 Specdb::NmrOneD 162796 Specdb::NmrOneD 162797 Specdb::NmrOneD 162798 Specdb::NmrOneD 162799 Specdb::NmrOneD 162800 Specdb::NmrOneD 162801 Specdb::NmrOneD 162802 Specdb::NmrOneD 162803 Specdb::NmrOneD 162804 Specdb::NmrOneD 162805 Specdb::NmrOneD 162806 Specdb::NmrOneD 162807 Specdb::NmrOneD 162808 Specdb::MsMs 73704 Specdb::MsMs 73705 Specdb::MsMs 73706 Specdb::MsMs 132933 Specdb::MsMs 132934 Specdb::MsMs 132935 Specdb::MsMs 2351227 Specdb::MsMs 2351228 Specdb::MsMs 2351229 Specdb::MsMs 2584133 Specdb::MsMs 2584134 Specdb::MsMs 2584135 HMDB31189 51280 #<Reference:0x00007f093c049ba0> Alcoholic beverages Unknown generic Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Fruits Unknown generic Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Milk and milk products Unknown generic Onion-family vegetables Unknown generic Red onion Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Welsh onion Type 1 specific Allium fistulosum 35875 cabbage cheese dairy egg sulfurous vegetable