1.0 2010-04-08 22:05:47 UTC 2020-02-24 19:10:45 UTC FDB003390 1-Isothiocyanatobutane Volatile constituent of cabbage and other crucifers arising from enzymic hydrolysis of Butyl glucosinolate <ht>LBB59-Y</ht>. 1-Isothiocyanatobutane is found in horseradish and brassicas. 1-Isothiocyanato-butane BuNCS Butane, 1-isothiocyanato- Butyl isothiocyanate Butyl isothiocyanate, 8CI Butyl mustard oil Butylsenfoel Isothiocyanate N-butyl ester Isothiocyanate, butyl ester Isothiocyanic acid n-butyl ester Isothiocyanic acid, butyl ester N-butyl isothiocyanate N-Butyl isothiocyanic acid C5H9NS 115.197 115.045569983 1-isothiocyanatobutane butyl isothiocyanate 592-82-5 CCCCN=C=S InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 LIMQQADUEULBSO-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 isothiocyanate logp 2.86 ALOGPS logs -2.54 ALOGPS solubility 3.30e-01 g/l ALOGPS logp 2.39 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 1-isothiocyanatobutane ChemAxon average_mass 115.197 ChemAxon mono_mass 115.045569983 ChemAxon smiles CCCCN=C=S ChemAxon formula C5H9NS ChemAxon inchi InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 ChemAxon inchikey LIMQQADUEULBSO-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 35.2 ChemAxon polarizability 13.38 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4371 Specdb::MsIr 4372 Specdb::CMs 21331 Specdb::CMs 171173 Specdb::MsMs 48609 Specdb::MsMs 48610 Specdb::MsMs 48611 Specdb::MsMs 143202 Specdb::MsMs 143203 Specdb::MsMs 143204 Specdb::MsMs 2441908 Specdb::MsMs 2441909 Specdb::MsMs 2441910 Specdb::MsMs 2519903 Specdb::MsMs 2519904 Specdb::MsMs 2519905 HMDB31328 #<Reference:0x00007f093c093a20> 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 152.75 152.75 152.75 mg/100 g citrus earthy fatty floral fruity green herbaceous meaty nutty pungent spicy sulfur sulfury vegetable wine_like woody