1.0 2010-04-08 22:06:06 UTC 2025-11-18 22:55:20 UTC FDB004143 D-2-Butylisothiocyanate D-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. D-2-butylisothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). D-2-butylisothiocyanate can be found in horseradish, which makes D-2-butylisothiocyanate a potential biomarker for the consumption of this food product. C5H9NS 115.19 115.045570468 (2R)-2-isothiocyanatobutane (2R)-2-isothiocyanatobutane [H][C@@](C)(CC)N=C=S InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3/t5-/m1/s1 TUFJIDJGIQOYFY-RXMQYKEDSA-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 (2R)-2-isothiocyanatobutane ChemAxon average_mass 115.19 ChemAxon mono_mass 115.045570468 ChemAxon smiles [H][C@@](C)(CC)N=C=S ChemAxon formula C5H9NS ChemAxon inchi InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3/t5-/m1/s1 ChemAxon inchikey TUFJIDJGIQOYFY-RXMQYKEDSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 35.02 ChemAxon polarizability 13.04 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 88506 Specdb::MsMs 88507 Specdb::MsMs 88508 Specdb::MsMs 151245 Specdb::MsMs 151246 Specdb::MsMs 151247 Specdb::MsMs 3600038 Specdb::MsMs 3600039 Specdb::MsMs 3600040 Specdb::MsMs 3600041 Specdb::MsMs 3600042 Specdb::MsMs 3600043 Horseradish Type 1 specific Armoracia rusticana 3704