2-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-benzimidazol-3-ium

Systemtic Name: 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-benzimidazol-3-ium Openeye Name: 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-benzimidazol-3-ium CAS Name: 2-[(3,4-dimethoxyphenyl)methylthio]-1H-benzimidazol-3-ium IUPAC Name: 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-benzimidazol-3-ium Traditional Name: 2-(veratrylthio)-1H-benzimidazol-3-ium Formula: C16H17N2O2S+ MolecularWeight: 301.38338

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CSC2=[NH+]C3=CC=CC=C3N2)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CSC2=[NH+]C3=CC=CC=C3N2)OC

InChI

InChI=1S/C16H16N2O2S/c1-19-14-8-7-11(9-15(14)20-2)10-21-16-17-12-5-3-4-6-13(12)18-16/h3-9H,10H2,1-2H3,(H,17,18)/p+1