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

Systemtic Name: S-(3-phenylpropyl) (2S)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)pyrrolidine-2-carbothioate Openeye Name: S-(3-phenylpropyl) (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-phenylpropyl) ester IUPAC Name: S-(3-phenylpropyl) (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-phenylpropyl) ester Formula: C21H29NO3S MolecularWeight: 375.52486

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H29NO3S/c1-4-21(2,3)18(23)19(24)22-14-8-13-17(22)20(25)26-15-9-12-16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3/t17-/m0/s1