chempirical

2,4,6-Trimethylbenzenemethanethiol

C10H14SCAS 21411-42-7166.28 g/mol

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SH
Thiol

Properties

Molecular formula
C10H14S
Molar mass
166.28 g/mol
Exact mass
166.0816 Da
Melting point
46–47 °C
Boiling point
120 °C (at 5 Torr)
logP
3.04Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
21411-42-7
SMILES
Cc1cc(C)c(CS)c(C)c1
InChIKey
LJZYEPXPMRRXTA-UHFFFAOYSA-N
InChI
InChI=1S/C10H14S/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3

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Names and synonyms

5 names
  • Benzenemethanethiol, 2,4,6-trimethyl-
  • Methanethiol, mesityl-
  • (2,4,6-Trimethylphenyl)methanethiol
  • 2,4,6-Trimethylbenzyl mercaptan
  • NSC 181935

Work with 2,4,6-Trimethylbenzenemethanethiol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,4,6-Trimethyl-1,3-benzenedimethanethiol10074-13-260 % similar 2,4,6-Trimethylbenzyl chloride1585-16-654 % similar 2,4,6-Trimethylbenzyl alcohol4170-90-554 % similar 2,4,6-Trimethylbenzeneacetonitrile34688-71-648 % similar Iodomesitylene4028-63-144 % similar Mesitol527-60-642 % similar 2,4,6-Trimethylaniline88-05-142 % similar 4-Methylbenzyl mercaptan4498-99-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-tert-Butylthiophenol2396-68-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook