chempirical

3-Acetylthiophene

C6H6OSCAS 1468-83-3126.17 g/mol

Open in Covalent MOL file
OS
Ketone

Properties

Molecular formula
C6H6OS
Molar mass
126.17 g/mol
Exact mass
126.0139 Da
Density
1.362 g/mL (at 25 °C)
Melting point
60 °C
Boiling point
210 °C
logP
1.95Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
1468-83-3
SMILES
CC(=O)c1ccsc1
InChIKey
RNIDWJDZNNVFDY-UHFFFAOYSA-N
InChI
InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3

Weigh it out

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

Names and synonyms

8 names
  • Ethanone, 1-(3-thienyl)-
  • Ketone, methyl 3-thienyl
  • 1-(3-Thienyl)ethanone
  • Methyl 3-thienyl ketone
  • 1-(3-Thienyl)-1-ethanone
  • 1-Thiophen-3-ylethanone
  • 3-Thienyl methyl ketone
  • 1-(Thiophen-3-yl)ethan-1-one

Work with 3-Acetylthiophene

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

3-Thiophenecarboxylic acid88-13-157 % similar 1,4-Diacetylbenzene1009-61-654 % similar 3-Thiophenecarbonyl chloride41507-35-152 % similar Methyl 3-thiophenecarboxylate22913-26-452 % similar Acetophenone98-86-248 % similar 1,1′,1′′-(1,3,5-Benzenetriyl)tris[ethanone]779-90-848 % similar Ethyl 3-thiophenecarboxylate5751-80-447 % similar 1,3-Diacetylbenzene6781-42-646 % similar

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

Same formula

2-Mercaptophenol1121-24-0 5-Methyl-2-thiophenecarboxaldehyde13679-70-4 3-Methyl-2-thiophenecarboxaldehyde5834-16-2 4-Mercaptophenol637-89-8 2-Acetylthiophene88-15-3

Elsewhere

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