Package name: 4-methylbenzene-1,2-dithiol

Package ID: 2480
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:42
Modified at 2016-09-03 23:09:42

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:09:43 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TLD-neutral.itp 269bf8ca2df2dbd39675698ecb32f9a83b95298d
Structure TLD-neutral.pdb 87141710e40cd8ff7e50b046c572b3ad07f13fd9

Compound details
Ligand code TLD
Molecule identifier A36F3F10AFEC6367
Displayed name 4-methylbenzene-1,2-dithiol
Canonical IUPAC name 4-methylbenzene-1,2-dithiol
Formula C7H8S2
Molecular weight 156.26
Charge 0
Number of atoms 17
SMILES C1(=C(C=C(C)C=C1)S)S
PubChem CID 10334
CAS RN 496-74-2
Other names 4-methylbenzene-1,2-dithiol • 496-74-2 • USAF B-59 • o-Toluenesulfonylamide • o-Toluensulfamid [Czech] • 4-Methyl-1,2-dimercaptobenzene • 89700_FLUKA • BRN 1635270 • D129208_ALDRICH • Dithiol • 4-06-00-05890 (Beilstein Handbook Reference) • EINECS 207-828-3 • 1,2-Dimercapto-4-methylbenzene • 1,2-Benzenedithiol, 4-methyl- • 3,4-Dimercaptotoluene • 3,4-Dimercaptotoluol • 4-Methyl-1,2-benzenedithiol • NSC5391 • Toluene-3,4-dithiol • NSC 5391

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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