1.02010-04-08 22:06:11 UTC2019-11-26 02:59:57 UTCFDB0043135-(Methylthio)-pentanonitrile5-(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)butane4-(Methylthio)butyl cyanide5-(Methylsulfanyl)pentanenitrile5-(methylthio)pentanenitrile5-Methylthiopentanonitrile5-Methylthiopentyl nitrilePentanenitrile, 5-(methylthio)-C6H11NS129.223129.0612200475-(methylsulfanyl)pentanenitrile5-(methylsulfanyl)pentanenitrileCSCCCCC#NInChI=1S/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3XPUDGEZWSNPCMM-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.NitrilesOrganic compoundsOrganic nitrogen compoundsOrganonitrogen compoundsOrganic cyanidesAliphatic acyclic compoundsDialkylthioethersHydrocarbon derivativesOrganopnictogen compoundsSulfenyl compoundsAliphatic acyclic compoundCarbonitrileDialkylthioetherHydrocarbon derivativeNitrileOrganopnictogen compoundOrganosulfur compoundSulfenyl compoundThioetherlogp1.89logs-1.80solubility2.06e+00 g/llogp1.63iupac5-(methylsulfanyl)pentanenitrileaverage_mass129.223mono_mass129.061220047smilesCSCCCCC#NformulaC6H11NSinchiInChI=1S/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3inchikeyXPUDGEZWSNPCMM-UHFFFAOYSA-Npolar_surface_area23.79refractivity38.06polarizability15.27rotatable_bond_count4acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsMs85071Specdb::MsMs85072Specdb::MsMs85073Specdb::MsMs147078Specdb::MsMs147079Specdb::MsMs147080Specdb::MsMs3600263Specdb::MsMs3600264Specdb::MsMs3600265Specdb::MsMs3600266Specdb::MsMs3600267Specdb::MsMs3600268BroccoliType 1specificBrassica oleracea var. italica36774CauliflowerType 1specificBrassica oleracea var. botrytis3715KohlrabiType 1specificBrassica oleracea var. gongylodes1093796.146.146.14mg/100 g