1.0 2010-04-08 22:13:19 UTC 2019-11-26 03:15:15 UTC FDB017802 1-Isothiocyanato-3-phenylpropane Isolated from horseradish. 1-Isothiocyanato-3-phenylpropane is found in horseradish and brassicas. (3-Isothiocyanatopropyl)-benzene (3-Isothiocyanatopropyl)benzene (3-Isothiocyanatopropyl)benzene, 9CI 3-Phenylpropyl isothiocyanate 3-Phenylpropyl isothiocynate Benzene, (3-isothiocyanatopropyl)- isothiocyanic acid 3-phenylpropyl ester Phenylpropyl isothiocyanate Ppitc C10H11NS 177.266 177.061220047 (3-isothiocyanatopropyl)benzene 3phenylpropylisothiocyanate 2627-27-2 S=C=NCCCC1=CC=CC=C1 InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2 GRUOGLPIAPZLHJ-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 logp 3.73 ALOGPS logs -4.02 ALOGPS solubility 1.70e-02 g/l ALOGPS logp 3.53 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac (3-isothiocyanatopropyl)benzene ChemAxon average_mass 177.266 ChemAxon mono_mass 177.061220047 ChemAxon smiles S=C=NCCCC1=CC=CC=C1 ChemAxon formula C10H11NS ChemAxon inchi InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2 ChemAxon inchikey GRUOGLPIAPZLHJ-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 55.3 ChemAxon polarizability 20.28 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24570 Specdb::CMs 159967 Specdb::MsIr 7939 Specdb::MsIr 7940 Specdb::MsMs 81849 Specdb::MsMs 81850 Specdb::MsMs 81851 Specdb::MsMs 143061 Specdb::MsMs 143062 Specdb::MsMs 143063 Specdb::MsMs 3061478 Specdb::MsMs 3061479 Specdb::MsMs 3061480 Specdb::MsMs 3109218 Specdb::MsMs 3109219 Specdb::MsMs 3109220 HMDB38444 #<Reference:0x000055ce31caab98> Brassicas Unknown generic 3705 Horseradish Type 1 specific Armoracia rusticana 3704 Embryotoxic 898 A role played by the molecular entity or part thereof which causes the development of a pathological process.