1.0 2010-04-08 22:06:11 UTC 2025-11-18 22:55:48 UTC FDB004301 1-Methylthiopentan-3-one 1-methylthiopentan-3-one is a member of the class of compounds known as ketones. Ketones 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. 1-methylthiopentan-3-one is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 1-methylthiopentan-3-one can be found in kohlrabi, which makes 1-methylthiopentan-3-one a potential biomarker for the consumption of this food product. 1-(Methylsulfanyl)-3-pentanone 1-(Methylthio)pentan-3-one 3-Pentanone, 1-(methylthio)- C6H12OS 132.224 132.060885696 1-(methylsulfanyl)pentan-3-one 1-(methylsulfanyl)pentan-3-one CCC(=O)CCSC InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3 LEZZIANNWFYCND-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 1.83 ALOGPS logs -1.65 ALOGPS solubility 2.97e+00 g/l ALOGPS logp 1.86 ChemAxon pka_strongest_acidic 19.32 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac 1-(methylsulfanyl)pentan-3-one ChemAxon average_mass 132.224 ChemAxon mono_mass 132.060885696 ChemAxon smiles CCC(=O)CCSC ChemAxon formula C6H12OS ChemAxon inchi InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3 ChemAxon inchikey LEZZIANNWFYCND-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 37.9 ChemAxon polarizability 15.26 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2403 Specdb::NmrOneD 261068 Specdb::NmrOneD 261069 Specdb::NmrOneD 261070 Specdb::NmrOneD 261071 Specdb::NmrOneD 261072 Specdb::NmrOneD 261073 Specdb::NmrOneD 261074 Specdb::NmrOneD 261075 Specdb::NmrOneD 261076 Specdb::NmrOneD 261077 Specdb::NmrOneD 261078 Specdb::NmrOneD 261079 Specdb::NmrOneD 261080 Specdb::NmrOneD 261081 Specdb::NmrOneD 261082 Specdb::NmrOneD 261083 Specdb::NmrOneD 261084 Specdb::NmrOneD 261085 Specdb::NmrOneD 261086 Specdb::NmrOneD 261087 Specdb::MsMs 110268 Specdb::MsMs 110269 Specdb::MsMs 110270 Specdb::MsMs 177897 Specdb::MsMs 177898 Specdb::MsMs 177899 Specdb::MsMs 3600236 Specdb::MsMs 3600237 Specdb::MsMs 3600238 Specdb::MsMs 3600239 Specdb::MsMs 3600240 Specdb::MsMs 3600241 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379 0.01 0.01 0.01 mg/100 g