2-Acetyl-4-methylthiophene

C7H8OSCAS 13679-73-7140.20 g/mol

Open in Covalent MOL file
OS
Ketone

Properties

Molecular formula
C7H8OS
Molar mass
140.20 g/mol
Exact mass
140.0296 Da
logP
2.26Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
13679-73-7
SMILES
CC(=O)c1cc(C)cs1
InChIKey
NFZNHUNPIJPRMP-UHFFFAOYSA-N
InChI
InChI=1S/C7H8OS/c1-5-3-7(6(2)8)9-4-5/h3-4H,1-2H3

Weigh it out

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

Names and synonyms

11 names
  • Ethanone, 1-(4-methyl-2-thienyl)-
  • Ketone, methyl 4-methyl-2-thienyl
  • 1-(4-Methyl-2-thienyl)ethanone
  • 4-Methyl-2-acetylthiophene
  • 5-Acetyl-3-methylthiophene
  • NSC 80386
  • 1-(4-Methylthiophene-2-yl)ethanone
  • 1-(4-Methylthien-2-yl)ethanone
  • 1-(4-Methylthiophen-2-yl)ethan-1-one
  • 1-(4-Methylthiophen-2-yl)ethanone
  • 1-(4-Methyl-2-thienyl)ethan-1-one

Work with 2-Acetyl-4-methylthiophene

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

4-Methyl-2-thiophenecarboxylic acid14282-78-158 % similar 2-Acetyl-4-chlorothiophene34730-20-658 % similar 1-(4-Bromo-2-thienyl)ethan-1-one7209-11-258 % similar 1-(3,5-Dimethylphenyl)ethan-1-one5379-16-847 % similar 2′,4′,6′-Trimethylacetophenone1667-01-244 % similar 2′,4′,6′-Trimethylacetophenone51885-97-344 % similar 2-Acetylthiophene88-15-344 % similar P-Methylacetophenone122-00-942 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Methylthio)phenol1073-29-6 4-(Methylthio)phenol1073-72-9 Methyl phenyl sulfoxide1193-82-4 2-Acetyl-3-methylthiophene13679-72-6 2-Acetyl-5-methylthiophene13679-74-8 1-(2-Thienyl)-1-propanone13679-75-9 3-Methoxybenzenethiol15570-12-4 2,5-Dimethylthiophene-3-carbaldehyde26421-44-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook