1.0 2010-04-08 22:13:19 UTC 2019-11-26 03:15:14 UTC FDB017794 6-Isothiocyanato-1-hexene Isolated from a hydrolysate of Japanese horseradish (Wasabia japonica) and from radish (Raphanus sativus). 6-Isothiocyanato-1-hexene is found in brassicas and root vegetables. 5-Hexenyl isothiocyanate 6-isothiocyanatohex-1-ene C7H11NS 141.234 141.061220047 6-isothiocyanatohex-1-ene 6-isothiocyanatohex-1-ene 49776-81-0 C=CCCCCN=C=S InChI=1S/C7H11NS/c1-2-3-4-5-6-8-7-9/h2H,1,3-6H2 WRFHVMFZOJHYGN-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 Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Aliphatic acyclic compound Hydrocarbon derivative Isothiocyanate Organic 1,3-dipolar compound Organic nitrogen compound Organonitrogen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound logp 3.46 ALOGPS logs -3.47 ALOGPS solubility 4.82e-02 g/l ALOGPS logp 2.98 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 6-isothiocyanatohex-1-ene ChemAxon average_mass 141.234 ChemAxon mono_mass 141.061220047 ChemAxon smiles C=CCCCCN=C=S ChemAxon formula C7H11NS ChemAxon inchi InChI=1S/C7H11NS/c1-2-3-4-5-6-8-7-9/h2H,1,3-6H2 ChemAxon inchikey WRFHVMFZOJHYGN-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 44.45 ChemAxon polarizability 16.6 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13863 Specdb::CMs 163120 Specdb::MsIr 7924 Specdb::MsIr 7925 Specdb::MsMs 101844 Specdb::MsMs 101845 Specdb::MsMs 101846 Specdb::MsMs 167535 Specdb::MsMs 167536 Specdb::MsMs 167537 Specdb::MsMs 2465436 Specdb::MsMs 2465437 Specdb::MsMs 2465438 Specdb::MsMs 2496635 Specdb::MsMs 2496636 Specdb::MsMs 2496637 HMDB38436 #<Reference:0x000055ce324dddd8> Brassicas Unknown generic 3705 Root vegetables Unknown generic