(4-nitrophenyl)methyl 1-(2-sulfanylethyl)pyridin-1-ium-3-carboxylate

Systemtic Name: (4-nitrophenyl)methyl 1-(2-sulfanylethyl)pyridin-1-ium-3-carboxylate Openeye Name: (4-nitrophenyl)methyl 1-(2-sulfanylethyl)pyridin-1-ium-3-carboxylate CAS Name: 1-(2-mercaptoethyl)-3-pyridin-1-iumcarboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 1-(2-sulfanylethyl)pyridin-1-ium-3-carboxylate Traditional Name: 1-(2-mercaptoethyl)pyridin-1-ium-3-carboxylic acid (4-nitrobenzyl) ester Formula: C15H15N2O4S+ MolecularWeight: 319.3556

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C[N+](=C1)CCS)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=C[N+](=C1)CCS)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C15H14N2O4S/c18-15(13-2-1-7-16(10-13)8-9-22)21-11-12-3-5-14(6-4-12)17(19)20/h1-7,10H,8-9,11H2/p+1