2-Hydroxy-5-(methylsulfanyl)benzoicacid | C8H7O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UZYB
FormulaC8H7O3S
IUPAC InChI Key
DATDARDTUZHWMK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H8O3S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
IUPAC Name
2-hydroxy-5-methylsulfanylbenzoic acid
Common Name2-Hydroxy-5-(methylsulfanyl)benzoicacid
Canonical SMILES (Daylight)
CSc1ccc(c(c1)C(=O)O)O
Number of atoms19
Net Charge-1
Forcefieldmultiple
Molecule ID85424
ChemSpider ID519225
ChEMBL ID 3126334
Visibility Public
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NMR Parameters

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 Time10:21:17 (hh:mm:ss)

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