5,7-dimethyl-6-phenylsulfanyl-2,3-dihydro-1H-1,4-diazepin-4-ium chloride

Systemtic Name: 5,7-dimethyl-6-phenylsulfanyl-2,3-dihydro-1H-1,4-diazepin-4-ium chloride Openeye Name: 5,7-dimethyl-6-phenylsulfanyl-2,3-dihydro-1H-1,4-diazepin-4-ium chloride CAS Name: 5,7-dimethyl-6-(phenylthio)-2,3-dihydro-1H-1,4-diazepin-4-ium chloride IUPAC Name: 5,7-dimethyl-6-phenylsulfanyl-2,3-dihydro-1H-1,4-diazepin-4-ium chloride Traditional Name: 5,7-dimethyl-6-(phenylthio)-2,3-dihydro-1H-1,4-diazepin-4-ium chloride Formula: C13H17ClN2S MolecularWeight: 268.80548

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=[NH+]CCN1)C)SC2=CC=CC=C2.[Cl-]

Isomeric SMILES

CC1=C(C(=[NH+]CCN1)C)SC2=CC=CC=C2.[Cl-]

InChI

InChI=1S/C13H16N2S.ClH/c1-10-13(11(2)15-9-8-14-10)16-12-6-4-3-5-7-12;/h3-7,14H,8-9H2,1-2H3;1H