4-(4,5-dihydro-1H-imidazol-3-ium-2-ylsulfanylmethyl)benzenecarbonitrile bromide

Systemtic Name: 4-(4,5-dihydro-1H-imidazol-3-ium-2-ylsulfanylmethyl)benzenecarbonitrile bromide Openeye Name: 4-(4,5-dihydro-1H-imidazol-3-ium-2-ylsulfanylmethyl)benzonitrile bromide CAS Name: 4-[(4,5-dihydro-1H-imidazol-3-ium-2-ylthio)methyl]benzonitrile bromide IUPAC Name: 4-(4,5-dihydro-1H-imidazol-3-ium-2-ylsulfanylmethyl)benzonitrile bromide Traditional Name: 4-[(2-imidazolin-1-ium-2-ylthio)methyl]benzonitrile bromide Formula: C11H12BrN3S MolecularWeight: 298.20208

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+]=C(N1)SCC2=CC=C(C=C2)C#N.[Br-]

Isomeric SMILES

C1C[NH+]=C(N1)SCC2=CC=C(C=C2)C#N.[Br-]

InChI

InChI=1S/C11H11N3S.BrH/c12-7-9-1-3-10(4-2-9)8-15-11-13-5-6-14-11;/h1-4H,5-6,8H2,(H,13,14);1H