chempirical

Benzeneethanethiol

C8H10SCAS 4410-99-5138.23 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
1.032 g/mL (at 18 °C)
Boiling point
105 °C (at 23 Torr)
logP
2.16Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 117 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
4410-99-5
SMILES
SCCc1ccccc1
InChIKey
ZMRFRBHYXOQLDK-UHFFFAOYSA-N
InChI
InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

Weigh it out

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Names and synonyms

12 names
  • Ethanethiol, 2-phenyl-
  • Phenethyl mercaptan
  • 2-Phenyl-1-ethanethiol
  • 2-Phenylethyl mercaptan
  • β-Phenylethyl mercaptan
  • Phenethylthiol
  • 2-Phenethylmercaptan
  • 2-Phenylethanethiol
  • NSC 2616
  • 1-Phenyl-2-mercaptoethane
  • 2-Phenylethylthiol
  • Phenylethyl mercaptan

Work with Benzeneethanethiol

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

Bibenzyl103-29-759 % similar 1,3-Diphenylpropane1081-75-056 % similar Benzyl mercaptan100-53-855 % similar Diphenylmethane101-81-547 % similar 2-Phenylethyl bromide103-63-945 % similar n-Propylbenzene103-65-145 % similar Phenethyl iodide17376-04-445 % similar Phenethyl alcohol60-12-845 % 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 4-Methylbenzyl mercaptan4498-99-1 2-Ethylbenzenethiol4500-58-7 4-Ethylbenzenethiol4946-13-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook