chempirical

1-(2-Thienyl)-1-butanone

C8H10OSCAS 5333-83-5154.23 g/mol

Open in Covalent MOL file
OS
Ketone

Properties

Molecular formula
C8H10OS
Molar mass
154.23 g/mol
Exact mass
154.0452 Da
Density
1.073 g/mL (at 20 °C)
Boiling point
123–124 °C (at 25 Torr)
logP
2.73Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
5333-83-5
SMILES
CCCC(=O)c1cccs1
InChIKey
YXHIINNJOGKPLF-UHFFFAOYSA-N
InChI
InChI=1S/C8H10OS/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3

Weigh it out

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

Names and synonyms

8 names
  • 1-Butanone, 1-(2-thienyl)-
  • Ketone, propyl 2-thienyl
  • 2-Butyrylthiophene
  • 2-Butanoylthiophene
  • 1-(2-Thienyl)butan-1-one
  • NSC 2350
  • 1-(Thien-2-yl)butanone
  • 1-(Thiophen-2-yl)butan-1-one

Work with 1-(2-Thienyl)-1-butanone

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

1-(2-Thienyl)-1-propanone13679-75-968 % similar γ-Oxo-2-thiophenebutanoic acid4653-08-160 % similar 3-Dimethylamino-1-(2-thienyl)-1-propanone hydrochloride5424-47-559 % similar 2-Bromo-1-(thiophen-2-yl)ethan-1-one10531-41-658 % similar Butyrophenone495-40-952 % similar Ethyl 2-thiophenecarboxylate2810-04-050 % similar Thenoyltrifluoroacetone326-91-049 % similar Ethyl 2-thienylglyoxylate4075-58-546 % similar

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

Same formula

3-Methoxythioanisole2388-74-1 3-Acetyl-2,5-dimethylthiophene2530-10-1 3-Methyl-4-(methylthio)phenol3120-74-9 4-(Methylthio)benzenemethanol3446-90-0 4-Methoxybenzylthiol6258-60-2 2-(Phenylthio)ethanol699-12-7

Elsewhere

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