(3aR,7aS)-2-[(Trichloromethyl)sulfanyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione | C9H8Cl3NO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9Z45
FormulaC9H8Cl3NO2S
IUPAC InChI Key
LDVVMCZRFWMZSG-OLQVQODUSA-N
IUPAC InChI
InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/t5-,6+
IUPAC Name
(3aR,7aS)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Common Name(3aR,7aS)-2-[(Trichloromethyl)sulfanyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
Canonical SMILES (Daylight)
ClC(SN1C(=O)[C@@H]2[C@H](C1=O)CC=CC2)(Cl)Cl
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID1610207
ChemSpider ID18497213
ChEMBL ID 388676
Visibility Public
Molecule Tags amide Marenich et al. sulfanyl trichloride

Format

Molecular Dynamics (MD) Files

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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 Time2:16:06 (hh:mm:ss)

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