2-phenyl-4-(phenylmethylsulfanyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium chloride

Systemtic Name: 2-phenyl-4-(phenylmethylsulfanyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium chloride Openeye Name: 4-benzylsulfanyl-2-phenyl-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium chloride CAS Name: 2-phenyl-4-(phenylmethylthio)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium chloride IUPAC Name: 4-benzylsulfanyl-2-phenyl-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium chloride Traditional Name: 4-(benzylthio)-2-phenyl-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium chloride Formula: C21H20ClNOS MolecularWeight: 369.9076

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C(=NC(=[O+]2)C3=CC=CC=C3)SCC4=CC=CC=C4.[Cl-]

Isomeric SMILES

C1CCC2=C(C1)C(=NC(=[O+]2)C3=CC=CC=C3)SCC4=CC=CC=C4.[Cl-]

InChI

InChI=1S/C21H20NOS.ClH/c1-3-9-16(10-4-1)15-24-21-18-13-7-8-14-19(18)23-20(22-21)17-11-5-2-6-12-17;/h1-6,9-12H,7-8,13-15H2;1H/q+1;/p-1