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

Systemtic Name: S-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)pyrrolidine-2-carbothioate Openeye Name: S-[3-(3-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-(3-chlorophenyl)propyl] ester IUPAC Name: S-[3-(3-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-(3-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(=CC=C2)Cl

Isomeric SMILES

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

InChI

InChI=1S/C21H28ClNO3S/c1-4-21(2,3)18(24)19(25)23-12-6-11-17(23)20(26)27-13-7-9-15-8-5-10-16(22)14-15/h5,8,10,14,17H,4,6-7,9,11-13H2,1-3H3/t17-/m0/s1