1.0 2010-04-08 22:12:16 UTC 2015-07-20 23:26:06 UTC FDB016150 4,4'-Thiobis-2-butanone Flavouring and perfumery ingredient 2-Butanone, 4,4'-thiobis- 2-Butanone, 4,4'-thiodi- 4,4'-Thiobis(2-butanone) 4,4'-Thiodi-2-butanone 4,4'-Thiodi(2-butanone) 5-Thianona-2,8-dione Bis(3-oxobutyl) sulfide Di(butan-3-one-1-yl) sulfide FEMA 3335 C8H14O2S 174.261 174.071450382 4-[(3-oxobutyl)sulfanyl]butan-2-one 4-[(3-oxobutyl)sulfanyl]butan-2-one 40790-04-3 CC(=O)CCSCCC(C)=O InChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h3-6H2,1-2H3 CIBUHUTVSRPCRO-UHFFFAOYSA-N belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Dialkylthioethers Hydrocarbon derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Dialkylthioether Hydrocarbon derivative Ketone Organic oxide Organosulfur compound Sulfenyl compound Thioether logp 0.97 ALOGPS logs -2.06 ALOGPS solubility 1.50e+00 g/l ALOGPS logp 1.11 ChemAxon pka_strongest_acidic 18.92 ChemAxon pka_strongest_basic -7 ChemAxon iupac 4-[(3-oxobutyl)sulfanyl]butan-2-one ChemAxon average_mass 174.261 ChemAxon mono_mass 174.071450382 ChemAxon smiles CC(=O)CCSCCC(C)=O ChemAxon formula C8H14O2S ChemAxon inchi InChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h3-6H2,1-2H3 ChemAxon inchikey CIBUHUTVSRPCRO-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 47.66 ChemAxon polarizability 19.62 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7419 Specdb::MsIr 7420 Specdb::CMs 21037 Specdb::CMs 174365 Specdb::MsMs 83469 Specdb::MsMs 83470 Specdb::MsMs 83471 Specdb::MsMs 145068 Specdb::MsMs 145069 Specdb::MsMs 145070 Specdb::MsMs 2724746 Specdb::MsMs 2724747 Specdb::MsMs 2724748 Specdb::MsMs 2957088 Specdb::MsMs 2957089 Specdb::MsMs 2957090 HMDB37155 #<Reference:0x000055ce32b79f48>