1.0 2010-04-08 22:06:08 UTC 2025-11-18 22:55:30 UTC FDB004208 Butenyl isothiocyanate Butenyl isothiocyanate, also known as bylitc, 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. Butenyl isothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Butenyl isothiocyanate can be found in corn and oat, which makes butenyl isothiocyanate a potential biomarker for the consumption of these food products. C5H7NS 113.18 113.029920403 (1E)-1-isothiocyanatobut-1-ene (1E)-1-isothiocyanatobut-1-ene [H]\C(CC)=C(\[H])N=C=S InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h3-4H,2H2,1H3/b4-3+ XDDPFUCCKIMFOG-ONEGZZNKSA-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 2.80 ALOGPS logs -2.25 ALOGPS solubility 6.36e-01 g/l ALOGPS logp 2.41 ChemAxon pka_strongest_basic -2.4 ChemAxon iupac (1E)-1-isothiocyanatobut-1-ene ChemAxon average_mass 113.18 ChemAxon mono_mass 113.029920403 ChemAxon smiles [H]\C(CC)=C(\[H])N=C=S ChemAxon formula C5H7NS ChemAxon inchi InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h3-4H,2H2,1H3/b4-3+ ChemAxon inchikey XDDPFUCCKIMFOG-ONEGZZNKSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 35.3 ChemAxon polarizability 12.76 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 61731 Specdb::MsMs 61732 Specdb::MsMs 61733 Specdb::MsMs 118320 Specdb::MsMs 118321 Specdb::MsMs 118322 Specdb::MsMs 3600128 Specdb::MsMs 3600129 Specdb::MsMs 3600130 Specdb::MsMs 3600131 Specdb::MsMs 3600132 Specdb::MsMs 3600133 Corn Type 1 specific Zea mays 4577 Oat Type 1 specific Avena sativa 4498