4-(1H-benzimidazol-3-ium-2-ylsulfanyl)butanoate

Systemtic Name: 4-(1H-benzimidazol-3-ium-2-ylsulfanyl)butanoate Openeye Name: 4-(1H-benzimidazol-3-ium-2-ylsulfanyl)butanoate CAS Name: 4-(1H-benzimidazol-3-ium-2-ylthio)butanoate IUPAC Name: 4-(1H-benzimidazol-3-ium-2-ylsulfanyl)butanoate Traditional Name: 4-(1H-benzimidazol-3-ium-2-ylthio)butyrate Formula: C11H12N2O2S MolecularWeight: 236.29018

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)NC(=[NH+]2)SCCCC(=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)NC(=[NH+]2)SCCCC(=O)[O-]

InChI

InChI=1S/C11H12N2O2S/c14-10(15)6-3-7-16-11-12-8-4-1-2-5-9(8)13-11/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)