chempirical

4-tert-Butylthiophenol

C10H14SCAS 2396-68-1166.28 g/mol

Open in Covalent MOL file
SH
Thiol

Properties

Molecular formula
C10H14S
Molar mass
166.28 g/mol
Exact mass
166.0816 Da
Boiling point
109–110 °C (at 13 Torr)
logP
3.27Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Identifiers

CAS number
2396-68-1
SMILES
CC(C)(C)c1ccc(S)cc1
InChIKey
GNXBFFHXJDZGEK-UHFFFAOYSA-N
InChI
InChI=1S/C10H14S/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • Benzenethiol, 4-(1,1-dimethylethyl)-
  • Benzenethiol, p-tert-butyl-
  • 4-(1,1-Dimethylethyl)benzenethiol
  • p-tert-Butylbenzenethiol
  • 4-tert-Butylbenzenethiol
  • p-tert-Butylthiophenol
  • p-tert-Butylphenyl mercaptan
  • p-tert-Butylphenylthiol
  • NSC 229514
  • NSC 26804
  • NSC 57807
  • 4-Tertbutylbenzenethiol

Work with 4-tert-Butylthiophenol

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

1,4-Di-tert-butylbenzene1012-72-267 % similar 4,4′-Bis(1,1-dimethylethyl)-1,1′-biphenyl1625-91-857 % similar 4-tert-Butylpyridine3978-81-252 % similar 4-tert-Butyltoluene98-51-152 % similar 1-tert-Butyl-4-iodobenzene35779-04-550 % similar 1-Chloro-4-(1,1-dimethylethyl)benzene3972-56-350 % similar 1-Bromo-4-tert-butylbenzene3972-65-450 % similar 1,4-Benzenedithiol624-39-550 % similar

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

Same formula

2,4,6-Trimethylbenzenemethanethiol21411-42-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook