4-(2-Pyridinylmethyl)thiomorpholine1,1-dioxide | C10H14N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PJIX
FormulaC10H14N2O2S
IUPAC InChI Key
WIBVVLHLOCSVFL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H15N2O2S/c13-15(14)7-5-12(6-8-15)9-10-3-1-2-4-11-10/h1,3-4H,2,5-9H2
IUPAC Name
4-(pyridin-2-ylmethyl)-1,4-thiazinane 1,1-dioxide
Common Name4-(2-Pyridinylmethyl)thiomorpholine1,1-dioxide
Canonical SMILES (Daylight)
O=S1(=O)CCN(CC1)C[C]1=CC=CC=[N]=1
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID146748
ChemSpider ID281900
ChEMBL ID 1334397
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time17 days, 11:23:40 (hh:mm:ss)

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