1.0 2010-04-08 22:06:11 UTC 2019-11-26 02:59:56 UTC FDB004298 Crotonyl isothiocyanate Crotonyl isothiocyanate is a member of the class of compounds known as isothiocyanate acids. Isothiocyanate acids are acidic derivatives of isothiocyanates with the general formula RC(=O)N=C=S. Crotonyl isothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Crotonyl isothiocyanate can be found in chinese mustard, which makes crotonyl isothiocyanate a potential biomarker for the consumption of this food product. (2E)-2-Butenoyl isothiocyanate Crotonyl isothiocyanate C5H5NOS 127.164 127.009184477 (2E)-but-2-enecarbonyl isothiocyanate (2E)-but-2-enecarbonyl isothiocyanate C\C=C\C(=O)N=C=S InChI=1S/C5H5NOS/c1-2-3-5(7)6-4-8/h2-3H,1H3/b3-2+ GGYYXENTGJDZTN-NSCUHMNNSA-N belongs to the class of organic compounds known as isothiocyanate acids. These are acidic derivatives of isothiocyanates with the general formula RC(=O)N=C=S. Isothiocyanate acids Organic compounds Organosulfur compounds Isothiocyanates Isothiocyanate acids Aliphatic acyclic compounds Carbonyl compounds Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Hydrocarbon derivative Isothiocyanate acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound logp 1.97 ALOGPS logs -2.75 ALOGPS solubility 2.27e-01 g/l ALOGPS logp 1.53 ChemAxon pka_strongest_basic -9.5 ChemAxon iupac (2E)-but-2-enecarbonyl isothiocyanate ChemAxon average_mass 127.164 ChemAxon mono_mass 127.009184477 ChemAxon smiles C\C=C\C(=O)N=C=S ChemAxon formula C5H5NOS ChemAxon inchi InChI=1S/C5H5NOS/c1-2-3-5(7)6-4-8/h2-3H,1H3/b3-2+ ChemAxon inchikey GGYYXENTGJDZTN-NSCUHMNNSA-N ChemAxon polar_surface_area 29.43 ChemAxon refractivity 36.12 ChemAxon polarizability 12.43 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 71529 Specdb::MsMs 71530 Specdb::MsMs 71531 Specdb::MsMs 130227 Specdb::MsMs 130228 Specdb::MsMs 130229 Specdb::MsMs 3600230 Specdb::MsMs 3600231 Specdb::MsMs 3600232 Specdb::MsMs 3600233 Specdb::MsMs 3600234 Specdb::MsMs 3600235 Chinese mustard Type 1 specific Brassica juncea 3707