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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1CCCN(C1C(=O)S)C(=O)C(=O)C(C)(C)CC)C2=CC=CC=C2

Isomeric SMILES

CCC(C1CCCN(C1C(=O)S)C(=O)C(=O)C(C)(C)CC)C2=CC=CC=C2

InChI

InChI=1S/C22H31NO3S/c1-5-16(15-11-8-7-9-12-15)17-13-10-14-23(18(17)21(26)27)20(25)19(24)22(3,4)6-2/h7-9,11-12,16-18H,5-6,10,13-14H2,1-4H3,(H,26,27)