1.0 2010-04-08 22:13:19 UTC 2019-11-26 03:15:15 UTC FDB017799 1-Isothiocyanato-7-(methylsulfinyl)heptane Flavour component of Japanese horseradish (Wasabia japonica). 1-Isothiocyanato-7-(methylsulfinyl)heptane is found in brassicas. 1-Isothiocyanato-7-(methylsulfinyl)heptane C9H17NOS2 219.367 219.075155551 1-isothiocyanato-7-methanesulfinylheptane 1-isothiocyanato-7-methanesulfinylheptane 129244-98-0 CS(=O)CCCCCCCN=C=S InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3 OGYHCBGORZWBPH-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 2.69 ALOGPS logs -2.81 ALOGPS solubility 3.41e-01 g/l ALOGPS logp 1.55 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac 1-isothiocyanato-7-methanesulfinylheptane ChemAxon average_mass 219.367 ChemAxon mono_mass 219.075155551 ChemAxon smiles CS(=O)CCCCCCCN=C=S ChemAxon formula C9H17NOS2 ChemAxon inchi InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3 ChemAxon inchikey OGYHCBGORZWBPH-UHFFFAOYSA-N ChemAxon polar_surface_area 29.43 ChemAxon refractivity 63.37 ChemAxon polarizability 25.47 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13662 Specdb::CMs 164549 Specdb::MsMs 49632 Specdb::MsMs 49633 Specdb::MsMs 49634 Specdb::MsMs 113757 Specdb::MsMs 113758 Specdb::MsMs 113759 Specdb::MsMs 448223 Specdb::MsMs 2240310 Specdb::MsMs 2240415 Specdb::MsMs 2241310 Specdb::MsMs 2243451 Specdb::MsMs 2244562 Specdb::MsMs 2246646 Specdb::MsMs 2248736 Specdb::MsMs 2249629 Specdb::MsMs 2250810 Specdb::MsMs 2251610 Specdb::MsMs 2796767 Specdb::MsMs 2796768 Specdb::MsMs 2796769 Specdb::MsMs 2881448 Specdb::MsMs 2881449 Specdb::MsMs 2881450 HMDB38441 #<Reference:0x000055ce325360a0> Brassicas Unknown generic 3705