1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-4-(1-phenylbutyl)piperidine-2-carbothioic S-acid

Systemtic Name: 1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-4-(1-phenylbutyl)piperidine-2-carbothioic S-acid Openeye Name: 1-(3,3-dimethyl-2-oxo-pentanoyl)-4-(1-phenylbutyl)piperidine-2-carbothioic S-acid CAS Name: 1-(3,3-dimethyl-1,2-dioxopentyl)-4-(1-phenylbutyl)-2-piperidinecarbothioic S-acid IUPAC Name: 1-(3,3-dimethyl-2-oxopentanoyl)-4-(1-phenylbutyl)piperidine-2-carbothioic S-acid Traditional Name: 1-(2-keto-3,3-dimethyl-pentanoyl)-4-(1-phenylbutyl)thiopipecolinic acid Formula: C23H33NO3S MolecularWeight: 403.57802

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C1CCN(C(C1)C(=O)S)C(=O)C(=O)C(C)(C)CC)C2=CC=CC=C2

Isomeric SMILES

CCCC(C1CCN(C(C1)C(=O)S)C(=O)C(=O)C(C)(C)CC)C2=CC=CC=C2

InChI

InChI=1S/C23H33NO3S/c1-5-10-18(16-11-8-7-9-12-16)17-13-14-24(19(15-17)22(27)28)21(26)20(25)23(3,4)6-2/h7-9,11-12,17-19H,5-6,10,13-15H2,1-4H3,(H,27,28)