S-[3-(4-phenylphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)pyrrolidine-2-carbothioate

Systemtic Name: S-[3-(4-phenylphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)pyrrolidine-2-carbothioate Openeye Name: S-[3-(4-phenylphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-pentanoyl)pyrrolidine-2-carbothioate CAS Name: (2S)-1-(3,3-dimethyl-1,2-dioxopentyl)-2-pyrrolidinecarbothioic acid S-[3-(4-phenylphenyl)propyl] ester IUPAC Name: S-[3-(4-phenylphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate Traditional Name: (2S)-1-(2-keto-3,3-dimethyl-pentanoyl)pyrrolidine-2-carbothioic acid S-[3-(4-phenylphenyl)propyl] ester Formula: C27H33NO3S MolecularWeight: 451.62082

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)SCCCC2=CC=C(C=C2)C3=CC=CC=C3

Isomeric SMILES

CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCC2=CC=C(C=C2)C3=CC=CC=C3

InChI

InChI=1S/C27H33NO3S/c1-4-27(2,3)24(29)25(30)28-18-8-13-23(28)26(31)32-19-9-10-20-14-16-22(17-15-20)21-11-6-5-7-12-21/h5-7,11-12,14-17,23H,4,8-10,13,18-19H2,1-3H3/t23-/m0/s1