C16H22BrNO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A1IE
FormulaC16H22BrNO2S
IUPAC InChI Key
IFOWLWVKGLFLMZ-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C16H22BrNO2S/c1-16(2,3)21-14(12-4-6-13(17)7-5-12)15(19)18-8-10-20-11-9-18/h4-7,14H,8-11H2,1-3H3/t14-/m1/s1
IUPAC Name
(2R)-2-(4-bromophenyl)-2-tert-butylsulfanyl-1-morpholin-4-ylethanone
Common Name
Canonical SMILES (Daylight)
O=C([C@@H](c1ccc(cc1)Br)SC(C)(C)C)N1CCOCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727305
ChEMBL ID 1495739
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 Time21:04:01 (hh:mm:ss)

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