1-[2-(2-chloranyl-5-oxidanyl-4-sulfanyl-phenyl)prop-2-enoyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[2-(2-chloranyl-5-oxidanyl-4-sulfanyl-phenyl)prop-2-enoyl]piperidine-3-carboxylic acid Openeye Name: 1-[2-(2-chloro-5-hydroxy-4-sulfanyl-phenyl)prop-2-enoyl]piperidine-3-carboxylic acid CAS Name: 1-[2-(2-chloro-5-hydroxy-4-mercaptophenyl)-1-oxoprop-2-enyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[2-(2-chloro-5-hydroxy-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid Traditional Name: 1-[2-(2-chloro-5-hydroxy-4-mercapto-phenyl)acryloyl]nipecotic acid Formula: C15H16ClNO4S MolecularWeight: 341.80984

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Descriptors Computed from Structure

Canonical SMILES:

C=C(C1=CC(=C(C=C1Cl)S)O)C(=O)N2CCCC(C2)C(=O)O

Isomeric SMILES

C=C(C1=CC(=C(C=C1Cl)S)O)C(=O)N2CCCC(C2)C(=O)O

InChI

InChI=1S/C15H16ClNO4S/c1-8(10-5-12(18)13(22)6-11(10)16)14(19)17-4-2-3-9(7-17)15(20)21/h5-6,9,18,22H,1-4,7H2,(H,20,21)