1.0 2010-04-08 22:13:19 UTC 2019-11-26 03:15:15 UTC FDB017804 1-Thiocyanato-4-(methylthio)butane Isolated from Eruca sativa (rocket). 1-Thiocyanato-4-(methylthio)butane is found in brassicas. 4-(Methylthio)butyl thiocyanate, 9CI C6H11NS2 161.288 161.033290737 {[4-(methylsulfanyl)butyl]sulfanyl}carbonitrile [4-(methylsulfanyl)butyl]sulfanylcarbonitrile 41756-12-1 CSCCCCSC#N InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3 FUCWJZPPDWREHP-UHFFFAOYSA-N belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl). Thiocyanates Organic compounds Organosulfur compounds Thiocyanates Aliphatic acyclic compounds Dialkylthioethers Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Sulfenyl compounds Aliphatic acyclic compound Dialkylthioether Hydrocarbon derivative Organic nitrogen compound Organonitrogen compound Organopnictogen compound Sulfenyl compound Thiocyanate Thioether logp 2.07 ALOGPS logs -2.37 ALOGPS solubility 6.87e-01 g/l ALOGPS logp 2.31 ChemAxon iupac {[4-(methylsulfanyl)butyl]sulfanyl}carbonitrile ChemAxon average_mass 161.288 ChemAxon mono_mass 161.033290737 ChemAxon smiles CSCCCCSC#N ChemAxon formula C6H11NS2 ChemAxon inchi InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3 ChemAxon inchikey FUCWJZPPDWREHP-UHFFFAOYSA-N ChemAxon polar_surface_area 23.79 ChemAxon refractivity 46.53 ChemAxon polarizability 18.34 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20036 Specdb::CMs 146589 Specdb::MsIr 7943 Specdb::MsIr 7944 Specdb::MsMs 61344 Specdb::MsMs 61345 Specdb::MsMs 61346 Specdb::MsMs 117861 Specdb::MsMs 117862 Specdb::MsMs 117863 Specdb::MsMs 2816797 Specdb::MsMs 2816798 Specdb::MsMs 2816799 Specdb::MsMs 2888203 Specdb::MsMs 2888204 Specdb::MsMs 2888205 HMDB38446 #<Reference:0x000055ce31872ad0> Brassicas Unknown generic 3705