1.0 2010-04-08 22:13:19 UTC 2019-11-26 03:15:15 UTC FDB017796 8-(Methylthio)octanenitrile Isolated from watercress (Nasturtium officinale). 8-(Methylthio)octanenitrile is found in green vegetables. 1-Cyano-8-(methylthio)heptane 8-(methylthio)-Octanenitrile 8-(Methylthio)octanenitrile, 9CI 8-Methylsulfanyloctanenitrile Octanenitrile, 8-(methylthio)- C9H17NS 171.303 171.108170239 8-(methylsulfanyl)octanenitrile 8-(methylsulfanyl)octanenitrile 58214-93-0 CSCCCCCCCC#N InChI=1S/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3 BWZCPICNIWWLFX-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 3.52 ALOGPS logs -3.28 ALOGPS solubility 8.94e-02 g/l ALOGPS logp 2.96 ChemAxon iupac 8-(methylsulfanyl)octanenitrile ChemAxon average_mass 171.303 ChemAxon mono_mass 171.108170239 ChemAxon smiles CSCCCCCCCC#N ChemAxon formula C9H17NS ChemAxon inchi InChI=1S/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3 ChemAxon inchikey BWZCPICNIWWLFX-UHFFFAOYSA-N ChemAxon polar_surface_area 23.79 ChemAxon refractivity 51.86 ChemAxon polarizability 21.55 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7928 Specdb::MsIr 7929 Specdb::CMs 23258 Specdb::CMs 26907 Specdb::CMs 101964 Specdb::CMs 162754 Specdb::MsMs 59463 Specdb::MsMs 59464 Specdb::MsMs 59465 Specdb::MsMs 115605 Specdb::MsMs 115606 Specdb::MsMs 115607 Specdb::MsMs 2836290 Specdb::MsMs 2836291 Specdb::MsMs 2836292 Specdb::MsMs 2872055 Specdb::MsMs 2872056 Specdb::MsMs 2872057 HMDB38438 #<Reference:0x000055ce32604ba8> Green vegetables Unknown generic