chempirical

2,6-Bis(1,1-dimethylethyl)-4-mercaptophenol

C14H22OSCAS 950-59-4238.39 g/mol

Open in Covalent MOL file
SHHO
PhenolThiol

Properties

Molecular formula
C14H22OS
Molar mass
238.39 g/mol
Exact mass
238.1391 Da
Melting point
65–69 °C
Boiling point
85–97 °C (at 0.2 Torr)
logP
4.28Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
0

Identifiers

CAS number
950-59-4
SMILES
CC(C)(C)c1cc(S)cc(C(C)(C)C)c1O
InChIKey
NFVMNXZFSKGLDR-UHFFFAOYSA-N
InChI
InChI=1S/C14H22OS/c1-13(2,3)10-7-9(16)8-11(12(10)15)14(4,5)6/h7-8,15-16H,1-6H3

Weigh it out

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

Names and synonyms

9 names
  • Phenol, 2,6-bis(1,1-dimethylethyl)-4-mercapto-
  • Phenol, 2,6-di-tert-butyl-4-mercapto-
  • 2,6-Di-tert-butyl-4-mercaptophenol
  • 4-Mercapto-2,6-di-tert-butylphenol
  • 3,5-Di-tert-butyl-4-hydroxythiophenol
  • 3,5-Di-tert-butyl-4-hydroxybenzenethiol
  • 2,6-Di-tert-butyl-4-thiophenol
  • H 327/74
  • 2,6-Ditert-butyl-4-sulfanylphenol

Work with 2,6-Bis(1,1-dimethylethyl)-4-mercaptophenol

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-Tri-tert-butylphenol732-26-362 % similar Butylated hydroxytoluene128-37-059 % similar 4-Bromo-2,6-di-tert-butylphenol1139-52-257 % similar 4,4′-Methylenebis[2,6-di-tert-butylphenol]118-82-157 % similar 2,6-Di-tert-butyl-4-methoxyphenol489-01-053 % similar 3,5-Di-tert-butyl-4-hydroxybenzyl alcohol88-26-653 % similar 2,6-Di-tert-butylphenol128-39-252 % similar 3,5-Di-tert-butyl-4-hydroxybenzaldehyde1620-98-052 % similar

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

Elsewhere

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