1,3-Propanedithiol | C3H8S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PDT
FormulaC3H8S2
IUPAC InChI Key
ZJLMKPKYJBQJNH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
IUPAC Name
propane-1,3-dithiol
Common Name1,3-Propanedithiol
Canonical SMILES (Daylight)
SCCCS
Number of atoms13
Net Charge0
Forcefieldmultiple
Molecule ID11368
ChemSpider ID13848090
PDB hetId PDT
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time2:29:22 (hh:mm:ss)

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