2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyl-1,2-thiazol-2-ium; molecular iodine; iodide

Systemtic Name: 2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyl-1,2-thiazol-2-ium; molecular iodine; iodide Openeye Name: 2-methyl-5-phenyl-3-(p-tolylsulfanyl)isothiazol-2-ium; molecular iodine; iodide CAS Name: 2-methyl-3-[(4-methylphenyl)thio]-5-phenylisothiazol-2-ium; molecular iodine; iodide IUPAC Name: 2-methyl-3-(4-methylphenyl)sulfanyl-5-phenyl-1,2-thiazol-2-ium; molecular iodine; iodide Traditional Name: 2-methyl-5-phenyl-3-(p-tolylthio)isothiazol-2-ium; molecular iodine; iodide Formula: C17H16I3NS2 MolecularWeight: 679.15905

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=[N+](SC(=C2)C3=CC=CC=C3)C.[I-].II

Isomeric SMILES

CC1=CC=C(C=C1)SC2=[N+](SC(=C2)C3=CC=CC=C3)C.[I-].II

InChI

InChI=1S/C17H16NS2.I2.HI/c1-13-8-10-15(11-9-13)19-17-12-16(20-18(17)2)14-6-4-3-5-7-14;1-2;/h3-12H,1-2H3;;1H/q+1;;/p-1