3-[[3-(phenylmethyl)-1H-imidazol-3-ium-2-yl]sulfanyl]propanoic acid

Systemtic Name: 3-[[3-(phenylmethyl)-1H-imidazol-3-ium-2-yl]sulfanyl]propanoic acid Openeye Name: 3-[(3-benzyl-1H-imidazol-3-ium-2-yl)sulfanyl]propanoic acid CAS Name: 3-[[3-(phenylmethyl)-1H-imidazol-3-ium-2-yl]thio]propanoic acid IUPAC Name: 3-[(3-benzyl-1H-imidazol-3-ium-2-yl)sulfanyl]propanoic acid Traditional Name: 3-[(3-benzyl-1H-imidazol-3-ium-2-yl)thio]propionic acid Formula: C13H15N2O2S+ MolecularWeight: 263.3354

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C[N+]2=C(NC=C2)SCCC(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C[N+]2=C(NC=C2)SCCC(=O)O

InChI

InChI=1S/C13H14N2O2S/c16-12(17)6-9-18-13-14-7-8-15(13)10-11-4-2-1-3-5-11/h1-5,7-8H,6,9-10H2,(H,16,17)/p+1