5-iodo-2-((2-((methylamino)methyl)phenyl)thio)benzylalcohol | C15H16INOS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3BFE
FormulaC15H16INOS
IUPAC InChI Key
OSNXAVGNELKROQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H16INOS/c1-17-9-11-4-2-3-5-14(11)19-15-7-6-13(16)8-12(15)10-18/h2-8,17-18H,9-10H2,1H3
IUPAC Name
[5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylphenyl]methanol
Common Name5-iodo-2-((2-((methylamino)methyl)phenyl)thio)benzylalcohol
Canonical SMILES (Daylight)
CNCc1ccccc1Sc1c(CO)cc(I)cc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304209
ChemSpider ID9318618
ChEMBL ID 429065
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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time21:14:42 (hh:mm:ss)

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