3-[[4-(benzenecarbonothioylsulfanylmethyl)phenyl]methyl-dimethyl-azaniumyl]propane-1-sulfonate

Systemtic Name: 3-[[4-(benzenecarbonothioylsulfanylmethyl)phenyl]methyl-dimethyl-azaniumyl]propane-1-sulfonate Openeye Name: 3-[[4-(benzenecarbonothioylsulfanylmethyl)phenyl]methyl-dimethyl-ammonio]propane-1-sulfonate CAS Name: 3-[[4-[(benzenecarbonothioylthio)methyl]phenyl]methyl-dimethylammonio]-1-propanesulfonate IUPAC Name: 3-[[4-(benzenecarbonothioylsulfanylmethyl)phenyl]methyl-dimethylazaniumyl]propane-1-sulfonate Traditional Name: 3-[[4-[(benzenecarbonothioylthio)methyl]benzyl]-dimethyl-ammonio]propane-1-sulfonate Formula: C20H25NO3S3 MolecularWeight: 423.6124

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(CCCS(=O)(=O)[O-])CC1=CC=C(C=C1)CSC(=S)C2=CC=CC=C2

Isomeric SMILES

C[N+](C)(CCCS(=O)(=O)[O-])CC1=CC=C(C=C1)CSC(=S)C2=CC=CC=C2

InChI

InChI=1S/C20H25NO3S3/c1-21(2,13-6-14-27(22,23)24)15-17-9-11-18(12-10-17)16-26-20(25)19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3