1.0 2010-04-08 22:13:19 UTC 2019-11-26 03:15:14 UTC FDB017791 1-Isothiocyanatopentane Isolated from Japanese radish (Raphanus sativus variety niger) roots. 1-Isothiocyanatopentane is found in brassicas. 1-Isothiocyanato-pentane n-Amyl isothiocyanate N-pentyl isothiocyanate Pentane, 1-isothiocyanato- Pentyl isothiocyanate C6H11NS 129.223 129.061220047 1-isothiocyanatopentane 1-isothiocyanatopentane 629-12-9 CCCCCN=C=S InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3 SGHJUJBYMSVAJY-UHFFFAOYSA-N belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Isothiocyanates Organic compounds Organosulfur compounds Isothiocyanates Aliphatic acyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Aliphatic acyclic compound Hydrocarbon derivative Isothiocyanate Organic 1,3-dipolar compound Organic nitrogen compound Organonitrogen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound logp 3.43 ALOGPS logs -3.03 ALOGPS solubility 1.20e-01 g/l ALOGPS logp 2.84 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 1-isothiocyanatopentane ChemAxon average_mass 129.223 ChemAxon mono_mass 129.061220047 ChemAxon smiles CCCCCN=C=S ChemAxon formula C6H11NS ChemAxon inchi InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3 ChemAxon inchikey SGHJUJBYMSVAJY-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 39.8 ChemAxon polarizability 15.45 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11863 Specdb::CMs 150606 Specdb::MsIr 7918 Specdb::MsIr 7919 Specdb::MsMs 88287 Specdb::MsMs 88288 Specdb::MsMs 88289 Specdb::MsMs 150984 Specdb::MsMs 150985 Specdb::MsMs 150986 Specdb::MsMs 2289474 Specdb::MsMs 2289475 Specdb::MsMs 2289476 Specdb::MsMs 2650103 Specdb::MsMs 2650104 Specdb::MsMs 2650105 HMDB38433 #<Reference:0x000055ce30497c40> Brassicas Unknown generic 3705 green