1.0 2010-04-08 22:09:53 UTC 2019-11-26 03:05:43 UTC FDB011906 Erucin Occurs in seeds of salad rocket. Erucin is found in many foods, some of which are brassicas, cabbage, kohlrabi, and white cabbage. 4-(Methylthio)butyl isothiocyanate 4-(Methylthio)butyl mustard oil 4-Methylthiobutyl isothiocyanate Erucin C6H11NS2 161.288 161.033290737 1-isothiocyanato-4-(methylsulfanyl)butane 1-isothiocyanato-4-(methylsulfanyl)butane 4430-36-8 CSCCCCN=C=S InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3 IHQDGXUYTSZGOG-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 Dialkylthioethers Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Aliphatic acyclic compound Dialkylthioether Hydrocarbon derivative Isothiocyanate Organic 1,3-dipolar compound Organic nitrogen compound Organonitrogen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Sulfenyl compound Thioether logp 3.01 ALOGPS logs -3.43 ALOGPS solubility 6.05e-02 g/l ALOGPS logp 2.6 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 1-isothiocyanato-4-(methylsulfanyl)butane ChemAxon average_mass 161.288 ChemAxon mono_mass 161.033290737 ChemAxon smiles CSCCCCN=C=S ChemAxon formula C6H11NS2 ChemAxon inchi InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3 ChemAxon inchikey IHQDGXUYTSZGOG-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 47.81 ChemAxon polarizability 18.64 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18151 Specdb::CMs 151325 Specdb::MsIr 6248 Specdb::MsIr 6249 Specdb::MsMs 10343 Specdb::MsMs 10344 Specdb::MsMs 10345 Specdb::MsMs 17015 Specdb::MsMs 17016 Specdb::MsMs 17017 Specdb::MsMs 2353576 Specdb::MsMs 2353577 Specdb::MsMs 2353578 Specdb::MsMs 2584667 Specdb::MsMs 2584668 Specdb::MsMs 2584669 HMDB33764 #<Reference:0x000055ce32c237a0> Brassicas Unknown generic 3705 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Cabbage Type 1 specific Brassica oleracea var. capitata 3716 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379 0.608 0.608 0.608 mg/100 g White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. cabbage radish