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

Systemtic Name: S-[3-(4-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)pyrrolidine-2-carbothioate Openeye Name: S-[3-(4-chlorophenyl)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-chlorophenyl)propyl] ester IUPAC Name: S-[3-(4-chlorophenyl)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-chlorophenyl)propyl] ester Formula: C21H28ClNO3S MolecularWeight: 409.96992

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28ClNO3S/c1-4-21(2,3)18(24)19(25)23-13-5-8-17(23)20(26)27-14-6-7-15-9-11-16(22)12-10-15/h9-12,17H,4-8,13-14H2,1-3H3/t17-/m0/s1