S-(4-phenylbutyl) (2S)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)pyrrolidine-2-carbothioate

Systemtic Name: S-(4-phenylbutyl) (2S)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)pyrrolidine-2-carbothioate Openeye Name: S-(4-phenylbutyl) (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-(4-phenylbutyl) ester IUPAC Name: S-(4-phenylbutyl) (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-(4-phenylbutyl) ester Formula: C22H31NO3S MolecularWeight: 389.55144

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)SCCCCC2=CC=CC=C2

Isomeric SMILES

CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCCC2=CC=CC=C2

InChI

InChI=1S/C22H31NO3S/c1-4-22(2,3)19(24)20(25)23-15-10-14-18(23)21(26)27-16-9-8-13-17-11-6-5-7-12-17/h5-7,11-12,18H,4,8-10,13-16H2,1-3H3/t18-/m0/s1