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

Systemtic Name: S-phenethyl (2S)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)pyrrolidine-2-carbothioate Openeye Name: S-phenethyl (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-phenethyl ester IUPAC Name: S-phenethyl (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-phenethyl ester Formula: C20H27NO3S MolecularWeight: 361.49828

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)SCCC2=CC=CC=C2

Isomeric SMILES

CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCC2=CC=CC=C2

InChI

InChI=1S/C20H27NO3S/c1-4-20(2,3)17(22)18(23)21-13-8-11-16(21)19(24)25-14-12-15-9-6-5-7-10-15/h5-7,9-10,16H,4,8,11-14H2,1-3H3/t16-/m0/s1