1.0 2010-04-08 22:05:42 UTC 2015-07-20 21:51:59 UTC FDB003210 S-Ethyl thioacetate Flavouring ingredient Acetic acid, thio-, ethyl ester Ethanethioic acid S-ethyl ester Ethanethioic acid, ethyl ester Ethanethioic acid, S-ethyl ester Ethyl ethanethioate Ethyl thioacetate Ethyl thiolacetate FEMA 3282 S-Ethyl ethanethioate S-Ethyl thioacetate S-Ethyl thiolacetate Thioacetic acid, ethyl ester Thioethyl compound C4H8OS 104.171 104.029585568 1-(ethylsulfanyl)ethan-1-one ethanethioic acid, ethyl ester 625-60-5 CCSC(C)=O InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3 APTGPWJUOYMUCE-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 1.14 ALOGPS logs -0.85 ALOGPS solubility 1.46e+01 g/l ALOGPS logp 0.93 ChemAxon pka_strongest_basic -6 ChemAxon iupac 1-(ethylsulfanyl)ethan-1-one ChemAxon average_mass 104.171 ChemAxon mono_mass 104.029585568 ChemAxon smiles CCSC(C)=O ChemAxon formula C4H8OS ChemAxon inchi InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3 ChemAxon inchikey APTGPWJUOYMUCE-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 28.51 ChemAxon polarizability 11.2 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4154 Specdb::MsIr 4155 Specdb::CMs 20556 Specdb::CMs 29442 Specdb::CMs 100604 Specdb::CMs 148803 Specdb::MsMs 62745 Specdb::MsMs 62746 Specdb::MsMs 62747 Specdb::MsMs 119541 Specdb::MsMs 119542 Specdb::MsMs 119543 Specdb::MsMs 2391520 Specdb::MsMs 2391521 Specdb::MsMs 2391522 Specdb::MsMs 2570618 Specdb::MsMs 2570619 Specdb::MsMs 2570620 Specdb::NmrOneD 162809 Specdb::NmrOneD 162810 Specdb::NmrOneD 162811 Specdb::NmrOneD 162812 Specdb::NmrOneD 162813 Specdb::NmrOneD 162814 Specdb::NmrOneD 162815 Specdb::NmrOneD 162816 Specdb::NmrOneD 162817 Specdb::NmrOneD 162818 Specdb::NmrOneD 162819 Specdb::NmrOneD 162820 Specdb::NmrOneD 162821 Specdb::NmrOneD 162822 Specdb::NmrOneD 162823 Specdb::NmrOneD 162824 Specdb::NmrOneD 162825 Specdb::NmrOneD 162826 Specdb::NmrOneD 162827 Specdb::NmrOneD 162828 HMDB31190 #<Reference:0x000055ce30a0da80> coffee fruity garlic meaty onion sulfury