1-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]-4-oxidanyl-piperidine-3-carboxylic acid

Systemtic Name: 1-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]-4-oxidanyl-piperidine-3-carboxylic acid Openeye Name: 4-hydroxy-1-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperidine-3-carboxylic acid CAS Name: 4-hydroxy-1-[2-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-3-piperidinecarboxylic acid IUPAC Name: 4-hydroxy-1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid Traditional Name: 4-hydroxy-1-[2-(4-mercapto-3-nitro-phenyl)acryloyl]nipecotic acid Formula: C15H16N2O6S MolecularWeight: 352.36234

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Descriptors Computed from Structure

Canonical SMILES:

C=C(C1=CC(=C(C=C1)S)[N+](=O)[O-])C(=O)N2CCC(C(C2)C(=O)O)O

Isomeric SMILES

C=C(C1=CC(=C(C=C1)S)[N+](=O)[O-])C(=O)N2CCC(C(C2)C(=O)O)O

InChI

InChI=1S/C15H16N2O6S/c1-8(9-2-3-13(24)11(6-9)17(22)23)14(19)16-5-4-12(18)10(7-16)15(20)21/h2-3,6,10,12,18,24H,1,4-5,7H2,(H,20,21)