1.0 2010-04-08 22:13:19 UTC 2019-11-26 03:15:15 UTC FDB017800 1-Isothiocyanato-2-(methylthio)ethane Present as the glucosinolate in horseradish (Armoracia lapathifolia). 1-Isothiocyanato-2-(methylthio)ethane is found in brassicas. 2-(Methylthio)ethyl isothiocyanate C4H7NS2 133.235 133.001990609 1-isothiocyanato-2-(methylsulfanyl)ethane 1-isothiocyanato-2-(methylsulfanyl)ethane 4430-37-9 CSCCN=C=S InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3 NRORKJAOHOBIMQ-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 1.93 ALOGPS logs -2.51 ALOGPS solubility 4.08e-01 g/l ALOGPS logp 1.86 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 1-isothiocyanato-2-(methylsulfanyl)ethane ChemAxon average_mass 133.235 ChemAxon mono_mass 133.001990609 ChemAxon smiles CSCCN=C=S ChemAxon formula C4H7NS2 ChemAxon inchi InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3 ChemAxon inchikey NRORKJAOHOBIMQ-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 38.46 ChemAxon polarizability 14.43 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23156 Specdb::CMs 163501 Specdb::MsIr 7935 Specdb::MsIr 7936 Specdb::MsMs 54474 Specdb::MsMs 54475 Specdb::MsMs 54476 Specdb::MsMs 111393 Specdb::MsMs 111394 Specdb::MsMs 111395 Specdb::MsMs 2390788 Specdb::MsMs 2390789 Specdb::MsMs 2390790 Specdb::MsMs 2575009 Specdb::MsMs 2575010 Specdb::MsMs 2575011 HMDB38442 #<Reference:0x000055ce33614638> Brassicas Unknown generic 3705