3,6-DIOXA-1,8-OCTANEDITHIOL | C6H14O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DHTP
FormulaC6H14O2S2
IUPAC InChI Key
HCZMHWVFVZAHCR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H14O2S2/c9-5-3-7-1-2-8-4-6-10/h9-10H,1-6H2
IUPAC Name
2-[2-(2-sulfanylethoxy)ethoxy]ethanethiol
Common Name3,6-DIOXA-1,8-OCTANEDITHIOL
Canonical SMILES (Daylight)
SCCOCCOCCS
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID37792
ChemSpider ID76437
ChEMBL ID 3187655
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:55:10 (hh:mm:ss)

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