1.02010-04-08 22:06:06 UTC2019-11-26 02:59:50 UTCFDB0041333-BenzylisothiocyanateBenzyl isothiocyanate, also known as alpha-isothiocyanatotoluene or isothiocyanic acid, benzyl ester, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzyl isothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Benzyl isothiocyanate is a mild, dusty, and horseradish tasting compound and can be found in a number of food items such as cabbage, garden onion, garden cress, and papaya, which makes benzyl isothiocyanate a potential biomarker for the consumption of these food products. Benzyl isothiocyanate (BITC) is an isothiocyanate found in plants of the mustard family .C8H7NS149.213149.029919919(isothiocyanatomethyl)benzenebenzyl isothiocyanate622-78-6S=C=NCC1=CC=CC=C1InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2MDKCFLQDBWCQCV-UHFFFAOYSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.Benzene and substituted derivativesOrganic compoundsBenzenoidsBenzene and substituted derivativesAromatic homomonocyclic compoundsHydrocarbon derivativesIsothiocyanatesOrganonitrogen compoundsOrganopnictogen compoundsPropargyl-type 1,3-dipolar organic compoundsAromatic homomonocyclic compoundHydrocarbon derivativeIsothiocyanateMonocyclic benzene moietyOrganic 1,3-dipolar compoundOrganic nitrogen compoundOrganonitrogen compoundOrganopnictogen compoundOrganosulfur compoundPropargyl-type 1,3-dipolar organic compounda small moleculeisothiocyanatelogp3.22logs-3.42solubility5.66e-02 g/llogp2.79pka_strongest_basic-4.2iupac(isothiocyanatomethyl)benzeneaverage_mass149.213mono_mass149.029919919smilesS=C=NCC1=CC=CC=C1formulaC8H7NSinchiInChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2inchikeyMDKCFLQDBWCQCV-UHFFFAOYSA-Npolar_surface_area12.36refractivity45.94polarizability16.16rotatable_bond_count2acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsIr6382Specdb::MsIr6383Specdb::CMs5859Specdb::CMs134056Specdb::CMs141790Specdb::MsMs7643Specdb::MsMs7644Specdb::MsMs7645Specdb::MsMs14315Specdb::MsMs14316Specdb::MsMs14317Specdb::MsMs2821074Specdb::MsMs2821075Specdb::MsMs2821076Specdb::MsMs2857182Specdb::MsMs2857183Specdb::MsMs2857184Garden cressType 1specificLepidium sativum33125HorseradishType 1specificArmoracia rusticana3704