Methyl(2Z)-3-(4-methoxyphenyl)-2-(thiocyanatomethyl)acrylate | C13H13NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I5FV
FormulaC13H13NO3S
IUPAC InChI Key
KSQNJSGOKQEWMP-YRNVUSSQSA-N
IUPAC InChI
InChI=1S/C13H13NO3S/c1-16-12-5-3-10(4-6-12)7-11(8-18-9-14)13(15)17-2/h3-7H,8H2,1-2H3/b11-7+
IUPAC Name
Common NameMethyl(2Z)-3-(4-methoxyphenyl)-2-(thiocyanatomethyl)acrylate
Canonical SMILES (Daylight)
COC(=O)/C(=C/c1ccc(cc1)OC)/CSC#N
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID192577
ChemSpider ID28645171
ChEMBL ID 2147827
Visibility Public
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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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