2-(2-ethylsulfanyl-3H-benzimidazol-1-ium-1-yl)butanedioic acid

Systemtic Name: 2-(2-ethylsulfanyl-3H-benzimidazol-1-ium-1-yl)butanedioic acid Openeye Name: 2-(2-ethylsulfanyl-3H-benzimidazol-1-ium-1-yl)butanedioic acid CAS Name: 2-[2-(ethylthio)-3H-benzimidazol-1-ium-1-yl]butanedioic acid IUPAC Name: 2-(2-ethylsulfanyl-3H-benzimidazol-1-ium-1-yl)butanedioic acid Traditional Name: 2-[2-(ethylthio)-3H-benzimidazol-1-ium-1-yl]succinic acid Formula: C13H15N2O4S+ MolecularWeight: 295.3342

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=[N+](C2=CC=CC=C2N1)C(CC(=O)O)C(=O)O

Isomeric SMILES

CCSC1=[N+](C2=CC=CC=C2N1)C(CC(=O)O)C(=O)O

InChI

InChI=1S/C13H14N2O4S/c1-2-20-13-14-8-5-3-4-6-9(8)15(13)10(12(18)19)7-11(16)17/h3-6,10H,2,7H2,1H3,(H2,16,17,18,19)/p+1