3-(3-Methyl-2-thienyl)pyridine | C10H9NS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T11J
FormulaC10H9NS
IUPAC InChI Key
DUIUWAQTLSDJAR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H10NS/c1-8-4-6-12-10(8)9-3-2-5-11-7-9/h2-7,9H,1H3
IUPAC Name
3-(3-methylthiophen-2-yl)pyridine
Common Name3-(3-Methyl-2-thienyl)pyridine
Canonical SMILES (Daylight)
Cc1ccsc1C1=CC=[CH]=[N]=C1
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID52038
ChemSpider ID23244637
ChEMBL ID 179669
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time17:50:45 (hh:mm:ss)

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