chempirical

2-Acetyl-3-methylthiophene

C7H8OSCAS 13679-72-6140.20 g/mol

Open in Covalent MOL file
OS
Ketone

Properties

Molecular formula
C7H8OS
Molar mass
140.20 g/mol
Exact mass
140.0296 Da
Boiling point
98–99 °C (at 14 Torr)
logP
2.26Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
13679-72-6
SMILES
CC(=O)c1sccc1C
InChIKey
YBJDKNXEWQSGEL-UHFFFAOYSA-N
InChI
InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3

Weigh it out

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

Names and synonyms

9 names
  • Ethanone, 1-(3-methyl-2-thienyl)-
  • Ketone, methyl 3-methyl-2-thienyl
  • 1-(3-Methyl-2-thienyl)ethanone
  • 3-Methyl-2-acetylthiophene
  • 3-Methyl-2-thienyl methyl ketone
  • NSC 170616
  • 1-(3-Methylthien-2-yl)ethanone
  • 1-(3-Methylthiophen-2-yl)ethanone
  • 1-(3-Methylthiophen-2-yl)ethan-1-one

Work with 2-Acetyl-3-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

3-Methyl-2-thiophenecarboxylic acid23806-24-858 % similar 2,3-Dimethylthiophene632-16-646 % similar 2′-Methylacetophenone577-16-244 % similar 3,4-Dimethylacetophenone3637-01-242 % similar 1-(2,4,5-Trimethylphenyl)ethanone2040-07-541 % similar 1-(2,5-Dimethylphenyl)ethanone2142-73-640 % similar 2′,4′-Dimethylacetophenone89-74-740 % similar 3-Acetylthiophene1468-83-339 % 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-4-methylthiophene13679-73-7 2-Acetyl-5-methylthiophene13679-74-8 1-(2-Thienyl)-1-propanone13679-75-9 3-Methoxybenzenethiol15570-12-4 5-Ethyl-2-thiophenecarboxaldehyde36880-33-8

Elsewhere

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