1.0 2010-04-08 22:06:06 UTC 2025-11-18 22:55:18 UTC FDB004133 3-Benzylisothiocyanate Benzyl 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 . C8H7NS 149.213 149.029919919 (isothiocyanatomethyl)benzene benzyl isothiocyanate 622-78-6 S=C=NCC1=CC=CC=C1 InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 MDKCFLQDBWCQCV-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 derivatives Organic compounds Benzenoids Benzene and substituted derivatives Aromatic homomonocyclic compounds Hydrocarbon derivatives Isothiocyanates Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Aromatic homomonocyclic compound Hydrocarbon derivative Isothiocyanate Monocyclic benzene moiety Organic 1,3-dipolar compound Organic nitrogen compound Organonitrogen compound Organopnictogen compound Organosulfur compound Propargyl-type 1,3-dipolar organic compound a small molecule isothiocyanate logp 3.22 ALOGPS logs -3.42 ALOGPS solubility 5.66e-02 g/l ALOGPS logp 2.79 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac (isothiocyanatomethyl)benzene ChemAxon average_mass 149.213 ChemAxon mono_mass 149.029919919 ChemAxon smiles S=C=NCC1=CC=CC=C1 ChemAxon formula C8H7NS ChemAxon inchi InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 ChemAxon inchikey MDKCFLQDBWCQCV-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 45.94 ChemAxon polarizability 16.16 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6382 Specdb::MsIr 6383 Specdb::CMs 5859 Specdb::CMs 134056 Specdb::CMs 141790 Specdb::MsMs 7643 Specdb::MsMs 7644 Specdb::MsMs 7645 Specdb::MsMs 14315 Specdb::MsMs 14316 Specdb::MsMs 14317 Specdb::MsMs 2821074 Specdb::MsMs 2821075 Specdb::MsMs 2821076 Specdb::MsMs 2857182 Specdb::MsMs 2857183 Specdb::MsMs 2857184 HMDB0033969 Garden cress Type 1 specific Lepidium sativum 33125 Horseradish Type 1 specific Armoracia rusticana 3704