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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C(=O)C(=O)N1CCCCC1(CCCCC2=CC=CC=C2)C(=O)S

Isomeric SMILES

CCC(C)(C)C(=O)C(=O)N1CCCCC1(CCCCC2=CC=CC=C2)C(=O)S

InChI

InChI=1S/C23H33NO3S/c1-4-22(2,3)19(25)20(26)24-17-11-10-16-23(24,21(27)28)15-9-8-14-18-12-6-5-7-13-18/h5-7,12-13H,4,8-11,14-17H2,1-3H3,(H,27,28)