Package name: methylsulfanylmethylbenzene

Package ID: 2267
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:10
Modified at 2016-09-03 23:09:10

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 23:09:10 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology PTF.itp faf22df79853cefe307486020facd80fc1870c38
Structure PTF.pdb 2d106469020fe82ec60f6d53a99143c649d75c38

Compound details
Ligand code PTF
Molecule identifier B7AF1BA4B89D6067
Displayed name methylsulfanylmethylbenzene
Canonical IUPAC name methylsulfanylmethylbenzene
Formula C8H10S
Molecular weight 138.23
Charge 0
Number of atoms 19
SMILES S(CC1=CC=CC=C1)C
PubChem CID 13016
CAS RN 766-92-7
Other names methylsulfanylmethylbenzene • (methylthio)methylbenzene • 766-92-7 • PTF • alpha-(Methylthio)toluene • ZINC01674080 • InChI=1/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H • ((METHYLTHIO)METHYL)BENZENE • Benzene, ((methylthio)methyl)- • Benzyl methyl sulphide • EINECS 212-174-7 • FEMA No. 3597 • NSC 75125 • .alpha.-(Methylthio)toluene • 1-Phenyl-2-thiapropane • Benzene, [(methylthio)methyl]- • Benzyl methyl sulfide • Methyl benzyl sulfide • NSC75125 • Sulfide, benzyl methyl • [(METHYLSULFANYL)METHYL]BENZENE • Sulfide, benzyl methyl (8CI)

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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