chempirical

2-Ethylbenzenethiol

C8H10SCAS 4500-58-7138.23 g/mol

Open in Covalent MOL file
HS
Thiol

Properties

Molecular formula
C8H10S
Molar mass
138.23 g/mol
Exact mass
138.0503 Da
Density
1.0349 g/mL (at 20 °C)
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

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,423 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number
4500-58-7
SMILES
CCc1ccccc1S
InChIKey
ABROBCBIIWHVNS-UHFFFAOYSA-N
InChI
InChI=1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Benzenethiol, 2-ethyl-
  • Benzenethiol, o-ethyl-
  • o-Ethylbenzenethiol
  • 2-Ethylbenzothiol
  • 2-Ethylthiophenol

Work with 2-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

1,2-Diethylbenzene135-01-362 % similar 2-Mercaptobenzenemethanol4521-31-754 % similar 1-Bromo-2-ethylbenzene1973-22-450 % similar 1-Ethyl-2-methylbenzene611-14-350 % similar 1-Ethyl-2-iodobenzene18282-40-148 % similar 2-Ethylaniline578-54-148 % similar 1-Chloro-2-ethylbenzene89-96-348 % similar 2-Ethylphenol90-00-648 % 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 4-Ethylbenzenethiol4946-13-8

Elsewhere

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