2-(1,3-benzoxazol-3-ium-2-ylsulfanyl)-1-(4-nitrophenyl)ethanone bromide

Systemtic Name: 2-(1,3-benzoxazol-3-ium-2-ylsulfanyl)-1-(4-nitrophenyl)ethanone bromide Openeye Name: 2-(1,3-benzoxazol-3-ium-2-ylsulfanyl)-1-(4-nitrophenyl)ethanone bromide CAS Name: 2-(1,3-benzoxazol-3-ium-2-ylthio)-1-(4-nitrophenyl)ethanone bromide IUPAC Name: 2-(1,3-benzoxazol-3-ium-2-ylsulfanyl)-1-(4-nitrophenyl)ethanone bromide Traditional Name: 2-(1,3-benzoxazol-3-ium-2-ylthio)-1-(4-nitrophenyl)ethanone bromide Formula: C15H11BrN2O4S MolecularWeight: 395.22784

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)[NH+]=C(O2)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-].[Br-]

Isomeric SMILES

C1=CC=C2C(=C1)[NH+]=C(O2)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C15H10N2O4S.BrH/c18-13(10-5-7-11(8-6-10)17(19)20)9-22-15-16-12-3-1-2-4-14(12)21-15;/h1-8H,9H2;1H