1.0 2010-04-08 22:06:11 UTC 2019-11-26 02:59:57 UTC FDB004307 2-Phenethyl isothiocyanate Phenethyl isothiocyanate, also known as peitc or beta-phenylethyl isothiocyanic acid, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. Phenethyl isothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Phenethyl isothiocyanate is a bitter, gooseberry, and green tasting compound and can be found in a number of food items such as herbs and spices, brassicas, horseradish, and cabbage, which makes phenethyl isothiocyanate a potential biomarker for the consumption of these food products. Phenethyl isothiocyanate (PEITC) is a naturally occurring isothiocyanate whose precursor, gluconasturtiin is found in some cruciferous vegetables, especially watercress . C9H9NS 163.239 163.045569983 (2-isothiocyanatoethyl)benzene phenethyl isothiocyanate 2257-09-2 S=C=NCCC1=CC=CC=C1 InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 IZJDOKYDEWTZSO-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 isothiocyanate logp 3.41 ALOGPS logs -3.77 ALOGPS solubility 2.77e-02 g/l ALOGPS logp 3.08 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac (2-isothiocyanatoethyl)benzene ChemAxon average_mass 163.239 ChemAxon mono_mass 163.045569983 ChemAxon smiles S=C=NCCC1=CC=CC=C1 ChemAxon formula C9H9NS ChemAxon inchi InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 ChemAxon inchikey IZJDOKYDEWTZSO-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 50.7 ChemAxon polarizability 18.1 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 3860 Specdb::NmrOneD 4127 Specdb::EiMs 1864 Specdb::MsIr 7941 Specdb::MsIr 7942 Specdb::CMs 6028 Specdb::CMs 26906 Specdb::CMs 27759 Specdb::CMs 101965 Specdb::CMs 101966 Specdb::CMs 130671 Specdb::CMs 138405 Specdb::MsMs 91839 Specdb::MsMs 91840 Specdb::MsMs 91841 Specdb::MsMs 155322 Specdb::MsMs 155323 Specdb::MsMs 155324 Specdb::MsMs 2370434 Specdb::MsMs 2370435 Specdb::MsMs 2370436 Specdb::MsMs 2568316 Specdb::MsMs 2568317 Specdb::MsMs 2568318 Horseradish Type 1 specific Armoracia rusticana 3704 Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379 0.057 0.057 0.057 mg/100 g Turnip Type 1 specific Brassica rapa var. rapa 51350 Watercress Type 1 specific Rorippa nasturtium-aquaticum 135518