1-[2-(2,5-dimethylphenyl)sulfanylethanoyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[2-(2,5-dimethylphenyl)sulfanylethanoyl]piperidine-3-carboxylic acid Openeye Name: 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid CAS Name: 1-[2-[(2,5-dimethylphenyl)thio]-1-oxoethyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid Traditional Name: 1-[2-[(2,5-dimethylphenyl)thio]acetyl]nipecotic acid Formula: C16H21NO3S MolecularWeight: 307.40784

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)SCC(=O)N2CCCC(C2)C(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)C)SCC(=O)N2CCCC(C2)C(=O)O

InChI

InChI=1S/C16H21NO3S/c1-11-5-6-12(2)14(8-11)21-10-15(18)17-7-3-4-13(9-17)16(19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,19,20)