1.0 2010-04-08 22:08:23 UTC 2025-11-18 23:14:57 UTC FDB009045 2-Butylisothiocyanate 2-butylisothiocyanate is a member of the class of compounds known as isothiocyanates. Isothiocyanates are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. 2-butylisothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-butylisothiocyanate is a green tasting compound and can be found in a number of food items such as white cabbage, broccoli, brussel sprouts, and cabbage, which makes 2-butylisothiocyanate a potential biomarker for the consumption of these food products. 2-Butyl isothiocyanate 2-Isothiocyanatobutane Isothiocyanic acid, sec-butyl ester Sec-butyl isothiocyanate C5H9NS 115.197 115.045569983 2-isothiocyanatobutane butane, 2-isothiocyanato- 4426-79-3 CCC(C)N=C=S InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3 TUFJIDJGIQOYFY-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 2.86 ALOGPS logs -2.46 ALOGPS solubility 4.03e-01 g/l ALOGPS logp 2.37 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 2-isothiocyanatobutane ChemAxon average_mass 115.197 ChemAxon mono_mass 115.045569983 ChemAxon smiles CCC(C)N=C=S ChemAxon formula C5H9NS ChemAxon inchi InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3 ChemAxon inchikey TUFJIDJGIQOYFY-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 35.02 ChemAxon polarizability 13.01 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1883 Specdb::MsMs 78783 Specdb::MsMs 78784 Specdb::MsMs 78785 Specdb::MsMs 139233 Specdb::MsMs 139234 Specdb::MsMs 139235 Specdb::MsMs 3604819 Specdb::MsMs 3604820 Specdb::MsMs 3604821 Specdb::MsMs 3604822 Specdb::MsMs 3604823 Specdb::MsMs 3604824 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 Cabbage Type 1 specific Brassica oleracea var. capitata 3716 Horseradish Type 1 specific Armoracia rusticana 3704 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. green