(2R)-5-Hydroxy-2-methyl-2-[(1E)-2-methyl-1,3-butadien-1-yl]-3(2H)-thiophenone | C10H12O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DD4A
FormulaC10H12O2S
IUPAC InChI Key
XLAMKVCDHGOEET-VQCYPWCPSA-N
IUPAC InChI
InChI=1S/C10H12O2S/c1-4-7(2)6-10(3)8(11)5-9(12)13-10/h4-6,12H,1H2,2-3H3/b7-6+/t10-/m1/s1
IUPAC Name
(2R)-5-hydroxy-2-methyl-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one
Common Name(2R)-5-Hydroxy-2-methyl-2-[(1E)-2-methyl-1,3-butadien-1-yl]-3(2H)-thiophenone
Canonical SMILES (Daylight)
C[C@@]1(SC(=CC1=O)O)/C=C(/C=C)\C
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID73803
ChemSpider ID8550878
ChEMBL ID 179908
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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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) 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 Time8:03:14 (hh:mm:ss)

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