1.0 2010-04-08 22:08:44 UTC 2025-11-18 23:17:17 UTC FDB009653 Isopropyl isothiocyanate Isopropyl isothiocyanate 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. Isopropyl isothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isopropyl isothiocyanate is a mustard and pungent tasting compound found in brussel sprouts, chinese mustard, and horseradish, which makes isopropyl isothiocyanate a potential biomarker for the consumption of these food products. 2-Isothiocyanatopropane Propane, 2-isothiocyanato- C4H7NS 101.17 101.029919919 2-isothiocyanatopropane 2-isothiocyanatopropane 2253-73-8 CC(C)N=C=S InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3 VHBFEIBMZHEWSX-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 2.15 ALOGPS logs -2.07 ALOGPS solubility 8.62e-01 g/l ALOGPS logp 1.84 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac 2-isothiocyanatopropane ChemAxon average_mass 101.17 ChemAxon mono_mass 101.029919919 ChemAxon smiles CC(C)N=C=S ChemAxon formula C4H7NS ChemAxon inchi InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3 ChemAxon inchikey VHBFEIBMZHEWSX-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 30.5 ChemAxon polarizability 11.08 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 46173 Specdb::MsMs 46174 Specdb::MsMs 46175 Specdb::MsMs 115974 Specdb::MsMs 115975 Specdb::MsMs 115976 Specdb::MsMs 3604990 Specdb::MsMs 3604991 Specdb::MsMs 3604992 Specdb::MsMs 3604993 Specdb::MsMs 3604994 Specdb::MsMs 3604995 Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 Chinese mustard Type 1 specific Brassica juncea 3707 Horseradish Type 1 specific Armoracia rusticana 3704 mustard pungent