1.0 2010-04-08 22:13:19 UTC 2019-11-26 03:15:15 UTC FDB017801 1-Isothiocyanato-4-phenylbutane Present as the glucosinolate in Armoracia lapathifolia (horseradish). 1-Isothiocyanato-4-phenylbutane is found in brassicas. (4-Isothiocyanatobutyl)benzene, 9CI 4-Phenylbutyl isothiocyanate 4-PHENYLBUTYLISOLTHIOCYANATE Phenylbutyl isothiocyanic acid C11H13NS 191.293 191.076870111 (4-isothiocyanatobutyl)benzene 4-phenylbutylisothiocyanate 61499-10-3 S=C=NCCCCC1=CC=CC=C1 InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2 CCBQOLFAKKAMLD-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. Phenylbutylamines Organic compounds Benzenoids Benzene and substituted derivatives Phenylbutylamines Aromatic homomonocyclic compounds Hydrocarbon derivatives Isothiocyanates Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Aromatic homomonocyclic compound Hydrocarbon derivative Isothiocyanate Organic 1,3-dipolar compound Organic nitrogen compound Organonitrogen compound Organopnictogen compound Organosulfur compound Phenylbutylamine Propargyl-type 1,3-dipolar organic compound logp 4.16 ALOGPS logs -4.27 ALOGPS solubility 1.03e-02 g/l ALOGPS logp 3.97 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (4-isothiocyanatobutyl)benzene ChemAxon average_mass 191.293 ChemAxon mono_mass 191.076870111 ChemAxon smiles S=C=NCCCCC1=CC=CC=C1 ChemAxon formula C11H13NS ChemAxon inchi InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2 ChemAxon inchikey CCBQOLFAKKAMLD-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 59.9 ChemAxon polarizability 22.33 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19324 Specdb::CMs 137416 Specdb::CMs 145150 Specdb::MsIr 7937 Specdb::MsIr 7938 Specdb::MsMs 99432 Specdb::MsMs 99433 Specdb::MsMs 99434 Specdb::MsMs 164571 Specdb::MsMs 164572 Specdb::MsMs 164573 Specdb::MsMs 3041422 Specdb::MsMs 3041423 Specdb::MsMs 3041424 Specdb::MsMs 3102479 Specdb::MsMs 3102480 Specdb::MsMs 3102481 HMDB38443 #<Reference:0x000055ce2d04e6a0> Brassicas Unknown generic 3705