1.0 2010-04-08 22:13:19 UTC 2019-11-26 03:15:14 UTC FDB017793 1-Isothiocyanato-4-methylpentane Isolated from radish (Raphanus sativus). 1-Isothiocyanato-4-methylpentane is found in root vegetables. (Phenylmethylene)-propanedinitrile 2-benzylidenemalononitrile 2-Phenyl-1,1-dicyanoethylene 2,2-Dicyano-1-phenylethylene 4-Methylpentyl isothiocyanate Alpha-cyanocinnamonitrile Benzal-malonitril Benzalmalononitrile Benzylidene malononitrile Benzylidene-malononitrile Benzylidenemalonodinitrile Benzylidenemalononitrile Beta,beta-dicyanostyrene Beta,beta-styrenedicarbonitrile BMN Isohexyl isothiocyanate Malononitrile, benzylidene- Propanedinitrile, (phenylmethylene)- Propanedinitrile, (phenylmethylene)- (9CI) C7H13NS 143.25 143.076870111 1-isothiocyanato-4-methylpentane 1-isothiocyanato-4-methylpentane 17608-07-0 CC(C)CCCN=C=S InChI=1S/C7H13NS/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3 CZWUENKYXFGDIG-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 3.86 ALOGPS logs -3.38 ALOGPS solubility 5.90e-02 g/l ALOGPS logp 3.13 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 1-isothiocyanato-4-methylpentane ChemAxon average_mass 143.25 ChemAxon mono_mass 143.076870111 ChemAxon smiles CC(C)CCCN=C=S ChemAxon formula C7H13NS ChemAxon inchi InChI=1S/C7H13NS/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3 ChemAxon inchikey CZWUENKYXFGDIG-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 44.35 ChemAxon polarizability 17.31 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25969 Specdb::CMs 130749 Specdb::CMs 138483 Specdb::MsMs 47745 Specdb::MsMs 47746 Specdb::MsMs 47747 Specdb::MsMs 150804 Specdb::MsMs 150805 Specdb::MsMs 150806 Specdb::MsMs 2775647 Specdb::MsMs 2775648 Specdb::MsMs 2775649 Specdb::MsMs 2905716 Specdb::MsMs 2905717 Specdb::MsMs 2905718 Specdb::MsIr 7922 Specdb::MsIr 7923 HMDB38435 #<Reference:0x000055ce315deaa8> #<Reference:0x000055ce315de8a0> #<Reference:0x000055ce315de698> #<Reference:0x000055ce315de418> #<Reference:0x000055ce315de238> #<Reference:0x000055ce315de030> #<Reference:0x000055ce315dddb0> #<Reference:0x000055ce315ddbd0> #<Reference:0x000055ce315dd9a0> #<Reference:0x000055ce315dd720> #<Reference:0x000055ce315dd4f0> #<Reference:0x000055ce315dd338> #<Reference:0x000055ce315dd158> #<Reference:0x000055ce315dcf50> #<Reference:0x000055ce315dcd70> #<Reference:0x000055ce315dcbb8> #<Reference:0x000055ce315dc988> #<Reference:0x000055ce315dc7a8> Root vegetables Unknown generic