2-[(4-Fluorobenzyl)sulfanyl]-N-(2-furylmethyl)acetamide | C14H14FNO2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QHCF
FormulaC14H14FNO2S
IUPAC InChI Key
OHIVOLOTMQJLIF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14FNO2S/c15-12-5-3-11(4-6-12)9-19-10-14(17)16-8-13-2-1-7-18-13/h1-7H,8-10H2,(H,16,17)
IUPAC Name
2-[(4-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)acetamide
Common Name2-[(4-Fluorobenzyl)sulfanyl]-N-(2-furylmethyl)acetamide
Canonical SMILES (Daylight)
O=C(NCc1ccco1)CSCc1ccc(cc1)F
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248238
ChemSpider ID3718868
ChEMBL ID 1581318
Visibility Public
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Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) >500 500 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time2 days, 13:19:15 (hh:mm:ss)

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