Methanethiol | CH4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_I0A
FormulaCH4S
IUPAC InChI Key
LSDPWZHWYPCBBB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/CH4S/c1-2/h2H,1H3
IUPAC Name
METHANETHIOL
Common NameMethanethiol
Canonical SMILES (Daylight)
CS
Number of atoms6
Net Charge0
Forcefieldmultiple
Molecule ID10
ChemSpider ID855
PDB hetId MEE
Visibility Public
Molecule Tags ATB3.0 validation Boulanger et al. Dodda et al. Marenich et al. Mobley et al. Shivakumar et al. thiol

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time10 days, 14:31:27 (hh:mm:ss)

Other conformers for this molecule (1-1 of 1)

Similar compounds (1-7 of 7)

Molid  Formula  Iupac  Atoms  Charge  Curation 
234337 CH4S METHANETHIOL 6 0 ATB
460084 CH3S METHANETHIOL 5 -1 ATB
4563 CH3S METHANETHIOL 5 -1 ATB
460088 CHS METHANETHIOL 3 -3 Error
460086 CH2S METHANETHIOL 4 -2 Error
460089 CHS METHANETHIOL 3 -3 Error
460087 CHS METHANETHIOL 3 -3 Error
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ATB Pipeline Setting

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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (1-3 of 3)

Calculated Solvation Free Energy

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Solvation Free Energy Data

Status Completed
TI Solvent SPC water
Result -10.3 +/- 1.2 kJ.mol-1
Experimental Solvent water
Experimental Value -5.2 +/- 0.8 kJ.mol-1
ATB Version 3.0
Completion Date 2018-10-12

Solvation Free Energy Plot

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Calculated Solvation Free Energy

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Solvation Free Energy Data

Status Completed
TI Solvent ATB3.0 hexane
Result -8.8 +/- 0.8 kJ.mol-1
Experimental Solvent None
Experimental Value NA +/- NA kJ.mol-1
ATB Version 3.0
Completion Date 2018-10-12

Solvation Free Energy Plot

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Calculated Solvation Free Energy

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