1.0 2010-04-08 22:06:11 UTC 2025-11-18 22:55:51 UTC FDB004313 5-(Methylthio)-pentanonitrile 5-(methylthio)-pentanonitrile 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. 5-(methylthio)-pentanonitrile can be found in kohlrabi, which makes 5-(methylthio)-pentanonitrile a potential biomarker for the consumption of this food product. 1-Cyano-4-(methylthio)butane 4-(Methylthio)butyl cyanide 5-(Methylsulfanyl)pentanenitrile 5-(methylthio)pentanenitrile 5-Methylthiopentanonitrile 5-Methylthiopentyl nitrile Pentanenitrile, 5-(methylthio)- C6H11NS 129.223 129.061220047 5-(methylsulfanyl)pentanenitrile 5-(methylsulfanyl)pentanenitrile CSCCCCC#N InChI=1S/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3 XPUDGEZWSNPCMM-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 1.89 ALOGPS logs -1.80 ALOGPS solubility 2.06e+00 g/l ALOGPS logp 1.63 ChemAxon iupac 5-(methylsulfanyl)pentanenitrile ChemAxon average_mass 129.223 ChemAxon mono_mass 129.061220047 ChemAxon smiles CSCCCCC#N ChemAxon formula C6H11NS ChemAxon inchi InChI=1S/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3 ChemAxon inchikey XPUDGEZWSNPCMM-UHFFFAOYSA-N ChemAxon polar_surface_area 23.79 ChemAxon refractivity 38.06 ChemAxon polarizability 15.27 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 85071 Specdb::MsMs 85072 Specdb::MsMs 85073 Specdb::MsMs 147078 Specdb::MsMs 147079 Specdb::MsMs 147080 Specdb::MsMs 3600263 Specdb::MsMs 3600264 Specdb::MsMs 3600265 Specdb::MsMs 3600266 Specdb::MsMs 3600267 Specdb::MsMs 3600268 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379 6.14 6.14 6.14 mg/100 g