1.0 2010-04-08 22:06:11 UTC 2025-11-18 22:55:50 UTC FDB004311 4-(Methylthio)-butanonitrile 4-(methylthio)-butanonitrile is a member of the class of compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. 4-(methylthio)-butanonitrile can be found in kohlrabi, which makes 4-(methylthio)-butanonitrile a potential biomarker for the consumption of this food product. C5H9NS 115.19 115.045570468 4-(methylsulfanyl)butanenitrile 4-(methylsulfanyl)butanenitrile CSCCCC#N InChI=1S/C5H9NS/c1-7-5-3-2-4-6/h2-3,5H2,1H3 JPWPMBYFDCHLKL-UHFFFAOYSA-N belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. Nitriles Organic compounds Organic nitrogen compounds Organonitrogen compounds Organic cyanides Aliphatic acyclic compounds Dialkylthioethers Hydrocarbon derivatives Organopnictogen compounds Sulfenyl compounds Aliphatic acyclic compound Carbonitrile Dialkylthioether Hydrocarbon derivative Nitrile Organopnictogen compound Organosulfur compound Sulfenyl compound Thioether logp 1.18 ALOGPS logs -1.35 ALOGPS solubility 5.14e+00 g/l ALOGPS logp 1.18 ChemAxon iupac 4-(methylsulfanyl)butanenitrile ChemAxon average_mass 115.19 ChemAxon mono_mass 115.045570468 ChemAxon smiles CSCCCC#N ChemAxon formula C5H9NS ChemAxon inchi InChI=1S/C5H9NS/c1-7-5-3-2-4-6/h2-3,5H2,1H3 ChemAxon inchikey JPWPMBYFDCHLKL-UHFFFAOYSA-N ChemAxon polar_surface_area 23.79 ChemAxon refractivity 33.46 ChemAxon polarizability 13.19 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 57282 Specdb::MsMs 57283 Specdb::MsMs 57284 Specdb::MsMs 112914 Specdb::MsMs 112915 Specdb::MsMs 112916 Specdb::MsMs 3600257 Specdb::MsMs 3600258 Specdb::MsMs 3600259 Specdb::MsMs 3600260 Specdb::MsMs 3600261 Specdb::MsMs 3600262 Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379 2.76 2.76 2.76 mg/100 g