(4S,6S)-1,3,4,6-Tetrachloro-5,6-dihydro-4H-cyclopenta[c]thiophene | C7H4Cl4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)38TT
FormulaC7H4Cl4S
IUPAC InChI Key
FRIOLWQFTWFURX-HRFVKAFMSA-N
IUPAC InChI
InChI=1S/C7H4Cl4S/c8-2-1-3(9)5-4(2)6(10)12-7(5)11/h2-3H,1H2/t2-,3-/m0/s1
IUPAC Name
(4S,6S)-1,3,4,6-tetrachloro-5,6-dihydro-4H-cyclopenta[c]thiophene
Common Name(4S,6S)-1,3,4,6-Tetrachloro-5,6-dihydro-4H-cyclopenta[c]thiophene
Canonical SMILES (Daylight)
Cl[C@H]1C[C@@H](c2c1c(Cl)sc2Cl)Cl
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID42831
ChemSpider ID351927
ChEMBL ID 2000462
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time17 days, 1:07:30 (hh:mm:ss)

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