1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-2-(3-phenylpropyl)piperidine-2-carbothioic S-acid

Systemtic Name: 1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-2-(3-phenylpropyl)piperidine-2-carbothioic S-acid Openeye Name: 1-(3,3-dimethyl-2-oxo-pentanoyl)-2-(3-phenylpropyl)piperidine-2-carbothioic S-acid CAS Name: 1-(3,3-dimethyl-1,2-dioxopentyl)-2-(3-phenylpropyl)-2-piperidinecarbothioic S-acid IUPAC Name: 1-(3,3-dimethyl-2-oxopentanoyl)-2-(3-phenylpropyl)piperidine-2-carbothioic S-acid Traditional Name: 1-(2-keto-3,3-dimethyl-pentanoyl)-2-(3-phenylpropyl)thiopipecolinic acid Formula: C22H31NO3S MolecularWeight: 389.55144

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C(=O)C(=O)N1CCCCC1(CCCC2=CC=CC=C2)C(=O)S

Isomeric SMILES

CCC(C)(C)C(=O)C(=O)N1CCCCC1(CCCC2=CC=CC=C2)C(=O)S

InChI

InChI=1S/C22H31NO3S/c1-4-21(2,3)18(24)19(25)23-16-9-8-14-22(23,20(26)27)15-10-13-17-11-6-5-7-12-17/h5-7,11-12H,4,8-10,13-16H2,1-3H3,(H,26,27)