chempirical

Benzyl mercaptan

C7H8SCAS 100-53-8124.20 g/mol

Open in Covalent MOL file
HS
Thiol

Properties

Molecular formula
C7H8S
Molar mass
124.20 g/mol
Exact mass
124.0347 Da
Density
1.05 g/mL
Melting point
−30 °C
Boiling point
194–195 °C
Flash point
70 °C (closed cup)
logP
2.12Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,599 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
100-53-8
SMILES
SCc1ccccc1
InChIKey
UENWRTRMUIOCKN-UHFFFAOYSA-N
InChI
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

Weigh it out

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

Names and synonyms

13 names · show all
  • Benzenemethanethiol
  • α-Toluenethiol
  • Benzylthiol
  • Thiobenzyl alcohol
  • Phenylmethanethiol
  • α-Mercaptotoluene
  • (Mercaptomethyl)benzene
  • Phenylmethyl mercaptan
  • α-Toluolthiol
  • α-Tolyl mercaptan
  • NSC 41897
  • GMP 800
  • Benzyl hydrosulfide

Work with Benzyl mercaptan

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Benzenedimethanethiol105-09-969 % similar 1,3-Benzenedimethanethiol41563-69-363 % similar Benzeneethanethiol4410-99-555 % similar Bibenzyl103-29-753 % similar Diphenylmethane101-81-550 % similar 1,3-Diphenylpropane1081-75-050 % similar p-Fluorotoluene-alpha-thiol15894-04-950 % similar 4-Bromobenzyl mercaptan19552-10-450 % similar

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

Same formula

Thioanisole100-68-5 4-Methylbenzenethiol106-45-6 3-Methylbenzenethiol108-40-7 2-Methylbenzenethiol137-06-4

Elsewhere

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