chempirical

4-Ethylbenzenethiol

C8H10SCAS 4946-13-8138.23 g/mol

Open in Covalent MOL file
SH
Thiol

Properties

Molecular formula
C8H10S
Molar mass
138.23 g/mol
Exact mass
138.0503 Da
Boiling point
207–209 °C (at 730 Torr)
logP
2.54Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
4946-13-8
SMILES
CCc1ccc(S)cc1
InChIKey
WWQQPHUHTAZWDH-UHFFFAOYSA-N
InChI
InChI=1S/C8H10S/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

Weigh it out

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

Names and synonyms

6 names
  • Benzenethiol, 4-ethyl-
  • Benzenethiol, p-ethyl-
  • p-Ethylbenzenethiol
  • p-Ethylthiophenol
  • p-Ethylphenylmercaptan
  • 4-Ethylthiophenol

Work with 4-Ethylbenzenethiol

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-Diethylbenzene105-05-567 % similar 4-Ethyltoluene622-96-852 % similar 4-Ethylphenol123-07-950 % similar 4-Ethylbenzyl chloride1467-05-650 % similar 1-Bromo-4-ethylbenzene1585-07-550 % similar 1-Ethyl-4-iodobenzene25309-64-250 % similar 1-Ethyl-4-fluorobenzene459-47-250 % similar 4-Ethylaniline589-16-250 % similar

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

Same formula

2,6-Dimethylbenzenethiol118-72-9 2,4-Dimethylbenzenethiol13616-82-5 3,4-Dimethylbenzenethiol18800-53-8 3,5-Dimethylbenzenethiol38360-81-5 2,5-Dimethylbenzenethiol4001-61-0 Benzeneethanethiol4410-99-5 4-Methylbenzyl mercaptan4498-99-1 2-Ethylbenzenethiol4500-58-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook