1.0 2010-04-08 22:13:19 UTC 2019-11-26 03:15:15 UTC FDB017805 1-Isothiocyanato-8-(methylthio)octane Flavour component of Japanese horseradish (Wasabia japonica). 1-Isothiocyanato-8-(methylthio)octane is found in brassicas. 8-(Methylthio)octyl isothiocyanate C10H19NS2 217.395 217.095890993 1-isothiocyanato-8-(methylsulfanyl)octane 1-isothiocyanato-8-(methylsulfanyl)octane 4430-41-5 CSCCCCCCCCN=C=S InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3 BFBMDZOSZQDEKW-UHFFFAOYSA-N belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Isothiocyanates Organic compounds Organosulfur compounds Isothiocyanates Aliphatic acyclic compounds Dialkylthioethers Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Aliphatic acyclic compound Dialkylthioether Hydrocarbon derivative Isothiocyanate Organic 1,3-dipolar compound Organic nitrogen compound Organonitrogen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Sulfenyl compound Thioether logp 4.89 ALOGPS logs -4.83 ALOGPS solubility 3.19e-03 g/l ALOGPS logp 4.37 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 1-isothiocyanato-8-(methylsulfanyl)octane ChemAxon average_mass 217.395 ChemAxon mono_mass 217.095890993 ChemAxon smiles CSCCCCCCCCN=C=S ChemAxon formula C10H19NS2 ChemAxon inchi InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3 ChemAxon inchikey BFBMDZOSZQDEKW-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 66.22 ChemAxon polarizability 27.1 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25159 Specdb::CMs 159027 Specdb::MsMs 73968 Specdb::MsMs 73969 Specdb::MsMs 73970 Specdb::MsMs 133236 Specdb::MsMs 133237 Specdb::MsMs 133238 Specdb::MsMs 2325522 Specdb::MsMs 2325523 Specdb::MsMs 2325524 Specdb::MsMs 2610653 Specdb::MsMs 2610654 Specdb::MsMs 2610655 HMDB38447 #<Reference:0x000055ce315fca58> Brassicas Unknown generic 3705