(3R)-1-Phenyl-3-(4-thiomorpholinyl)-2,5-pyrrolidinedione | C14H16N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NE5Q
FormulaC14H16N2O2S
IUPAC InChI Key
GNTZZDMWRTYPMF-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C14H16N2O2S/c17-13-10-12(15-6-8-19-9-7-15)14(18)16(13)11-4-2-1-3-5-11/h1-5,12H,6-10H2/t12-/m1/s1
IUPAC Name
(3R)-1-phenyl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione
Common Name(3R)-1-Phenyl-3-(4-thiomorpholinyl)-2,5-pyrrolidinedione
Canonical SMILES (Daylight)
C1CSCCN1[C@H]1C(=O)N(C(=O)C1)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323687
ChemSpider ID619941
ChEMBL ID 1415942
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Data

Current Processing StateCompleted
Total Processing Time1 day, 2:38:43 (hh:mm:ss)

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