Package name: methylsulfanylbenzene

Package ID: 2895
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:50
Modified at 2016-09-03 23:10:50


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:50 | Modified at 2016-09-03 23:10:50 | [download zip]
Type Description Hash (SHA1)
Topology V35-thioanisole.itp 6448ce9b56b0dd00a3ab5deb1813f57a2b8d4a68
Structure V35-thioanisole.pdb 13c04022ebc4664ba8839e07ad997443818d5cf3

Compound details

Ligand code 16R
Molecule identifier B6CD005CE6480381
Displayed name methylsulfanylbenzene
Canonical IUPAC name methylsulfanylbenzene
Formula C7H8S
Molecular weight 124.20
Charge 0
Number of atoms 16
PubChem CID 7520
CAS RN 100-68-5
Other names methylsulfanylbenzene • (Methylthio)benzene • 100-68-5 • ZINC01688763 • W387304_ALDRICH • T28002_ALDRICH • (1-Thiaethyl)benzene • 1-Phenyl-1-thiaethane • Anisole, thio- • Benzene, (methylthio)- • Methyl phenyl sulfide • NSC57916 • Phenyl methyl sulfide • Phenylthiomethane • Sulfide, methyl phenyl • Thioanisol • Thioanisole • WLN: 1SR • AI3-26832 • EINECS 202-878-2 • METHYLPHENYLSULFIDE • Methyl phenyl sulphide • Methyl phenyl thioether • Methyl phenylsulfide • NSC 57916 • Sulfide, methyl phenyl (6CI,8CI) • 88470_FLUKA • InChI=1/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (