2-[(4-Fluoro-2-formylphenyl)sulfanyl]-N,N-dimethylbenzamide | C16H14FNO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6USU
FormulaC16H14FNO2S
IUPAC InChI Key
PVKSSXLBKTYXKE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14FNO2S/c1-18(2)16(20)13-5-3-4-6-15(13)21-14-8-7-12(17)9-11(14)10-19/h3-10H,1-2H3
IUPAC Name
2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide
Common Name2-[(4-Fluoro-2-formylphenyl)sulfanyl]-N,N-dimethylbenzamide
Canonical SMILES (Daylight)
C(=O)c1cc(F)ccc1Sc1ccccc1C(=O)N(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304208
ChemSpider ID14534335
ChEMBL ID 22436
Visibility Public
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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, 21:56:53 (hh:mm:ss)

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