chempirical

4′-Mercaptoacetanilide

C8H9NOSCAS 1126-81-4167.23 g/mol

Open in Covalent MOL file
OHNSH
Thiol

Properties

Molecular formula
C8H9NOS
Molar mass
167.23 g/mol
Exact mass
167.0405 Da
Melting point
149–150 °C
logP
2.58Crippen estimate
Polar surface area
32.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1126-81-4
SMILES
CC(O)=Nc1ccc(S)cc1
InChIKey
AYEQJLOHMLYKAV-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

Weigh it out

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

Names and synonyms

17 names · show all
  • 4'-Mercaptoacetanilide
  • 4-Acetamidothiophenol
  • Acetamide, N-(4-mercaptophenyl)-
  • Acetanilide, 4′-mercapto-
  • N-(4-Mercaptophenyl)acetamide
  • p-Acetamidobenzenethiol
  • 4-Acetamidobenzenethiol
  • 4-Acetylaminothiophenol
  • 4-(Acetylamino)benzenethiol
  • p-Acetamidothiophenol
  • p-Mercaptoacetanilide
  • p-Acetamidophenyl mercaptan
  • 2-(4-Mercaptophenyl)acetamide
  • N-Acetyl-4-mercaptoaniline
  • NSC 34851
  • p-(Acetylamino)thiophenol
  • N-(4-Sulfanylphenyl)acetamide

Work with 4′-Mercaptoacetanilide

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

N,N'-Diacetyl-p-phenylenediamine140-50-174 % similar 4′-Bromoacetanilide103-88-861 % similar 4-Methylacetanilide103-89-961 % similar Acetaminophen103-90-261 % similar Acetanilide103-84-459 % similar 4-Aminoacetanilide122-80-559 % similar N-(4-Fluorophenyl)acetamide351-83-759 % similar N-(4-Chlorophenyl)acetamide539-03-759 % similar

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

Same formula

N-Methyl-2-sulfanylbenzamide20054-45-9 4-Methoxybenzenecarbothioamide2362-64-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook