1.0 2010-04-08 22:09:58 UTC 2019-11-26 03:06:04 UTC FDB012051 4-Isothiocyanato-1-butene Chief volatile isothiocyanate of enzymically treated seeds of Brassica napus (rape) and other crucifers. Formed from 3-Butenyl glycosinolate <ht>LBB62-U</ht>. 4-Isothiocyanato-1-butene is found in many foods, some of which are white cabbage, horseradish, brassicas, and cabbage. 1-butene 4-isothiocyanate 1-Butene-4-isothiocyanate 1-Butene, 4-isothiocyanato- 3-Butenyl isothiocyanate But-3-enyl isothiocyanate Crotonyl mustard oil Crotyl mustard oil Isothiocyanic acid, 3-butenyl ester C5H7NS 113.181 113.029919919 4-isothiocyanatobut-1-ene 1-butene, 4-isothiocyanato- 3386-97-8 C=CCCN=C=S InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2 SKIHGKNFJKJXPX-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 2.41 ALOGPS logs -2.85 ALOGPS solubility 1.60e-01 g/l ALOGPS logp 2.09 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 4-isothiocyanatobut-1-ene ChemAxon average_mass 113.181 ChemAxon mono_mass 113.029919919 ChemAxon smiles C=CCCN=C=S ChemAxon formula C5H7NS ChemAxon inchi InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2 ChemAxon inchikey SKIHGKNFJKJXPX-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 35.25 ChemAxon polarizability 12.44 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23234 Specdb::CMs 26902 Specdb::CMs 101426 Specdb::CMs 161738 Specdb::MsIr 6317 Specdb::MsIr 6318 Specdb::MsMs 54759 Specdb::MsMs 54760 Specdb::MsMs 54761 Specdb::MsMs 142989 Specdb::MsMs 142990 Specdb::MsMs 142991 Specdb::MsMs 2323609 Specdb::MsMs 2323610 Specdb::MsMs 2323611 Specdb::MsMs 2615448 Specdb::MsMs 2615449 Specdb::MsMs 2615450 HMDB33867 #<Reference:0x000055ce306396e8> Brassicas Unknown generic 3705 Cabbage Type 1 specific Brassica oleracea var. capitata 3716 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Horseradish Type 1 specific Armoracia rusticana 3704 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. aromatic pungent Anti-mutagenic 451