1.0 2010-04-08 22:13:20 UTC 2025-11-19 02:03:24 UTC FDB017820 1-Isothiocyanato-6-(methylsulfinyl)hexane Mustard oil from dame's violet (Hesperis matronalis). Flavour component of Japanese horseradish (Wasabia japonica). 1-Isothiocyanato-6-(methylsulfinyl)hexane is found in brassicas. 1-Isothiocyanato-6-(methylsulfinyl)hexane, 9CI 6-(Methylsulfinyl)hexyl isothiocyanate C8H15NOS2 205.341 205.059505487 1-isothiocyanato-6-methanesulfinylhexane 1-isothiocyanato-6-methanesulfinylhexane 4430-35-7 CS(=O)CCCCCCN=C=S InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3 XQZVZULJKVALRI-UHFFFAOYSA-N belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). Sulfoxides Organic compounds Organosulfur compounds Sulfoxides Aliphatic acyclic compounds Hydrocarbon derivatives Isothiocyanates Organic oxides Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Sulfinyl compounds Aliphatic acyclic compound Hydrocarbon derivative Isothiocyanate Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Sulfinyl compound Sulfoxide logp 2.17 ALOGPS logs -2.45 ALOGPS solubility 7.30e-01 g/l ALOGPS logp 1.11 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 1-isothiocyanato-6-methanesulfinylhexane ChemAxon average_mass 205.341 ChemAxon mono_mass 205.059505487 ChemAxon smiles CS(=O)CCCCCCN=C=S ChemAxon formula C8H15NOS2 ChemAxon inchi InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3 ChemAxon inchikey XQZVZULJKVALRI-UHFFFAOYSA-N ChemAxon polar_surface_area 29.43 ChemAxon refractivity 58.77 ChemAxon polarizability 23.33 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23400 Specdb::CMs 151172 Specdb::MsIr 7950 Specdb::MsIr 7951 Specdb::MsMs 91326 Specdb::MsMs 91327 Specdb::MsMs 91328 Specdb::MsMs 154695 Specdb::MsMs 154696 Specdb::MsMs 154697 Specdb::MsMs 448224 Specdb::MsMs 2301072 Specdb::MsMs 2301073 Specdb::MsMs 2301074 Specdb::MsMs 3065156 Specdb::MsMs 3065157 Specdb::MsMs 3065158 HMDB38461 #<Reference:0x000055ce327bfc90> Brassicas Unknown generic 3705