2-Propionylthiazole
Properties
- Molecular formula
- C6H7NOS
- Molar mass
- 141.19 g/mol
- Exact mass
- 141.0248 Da
- Density
- 1.205–1.21 g/mL
- logP
- 1.74Crippen estimate
- Polar surface area
- 30.0 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 2
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
43039-98-1SMILES
CCC(=O)c1nccs1InChIKey
TYRAENAWSLPSLW-UHFFFAOYSA-NInChI
InChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.12 (d, J = 3.2 Hz, 1H), 7.55 (d, J = 3.2 Hz, 1H), 2.98 (q, J = 7.0 Hz, 2H), 1.21 (t, J = 7.0 Hz, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 200.7, 162.0, 143.8, 119.8, 38.6, 7.2.[M + H]+
[M + H]+ Calcd for C6H8NOS 142.0321[M + Na]+
[M + Na]+ Calcd for C6H7NNaOS 164.0141[M − H]−
[M − H]− Calcd for C6H6NOS 140.0176Elemental analysis
Anal. Calcd for C6H7NOS: C, 51.04; H, 5.00; N, 9.92; S, 22.71.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
3 names
- 1-(2-Thiazolyl)-1-propanone
- 1-Propanone, 1-(2-thiazolyl)-
- 1-(1,3-Thiazol-2-yl)propan-1-one
Work with 2-Propionylthiazole
Similar compounds
2-Acetylthiazole24295-03-253 % similar
Methyl thiazole-2-carboxylate55842-56-349 % similar
Thiazole-2-carboxylic acid14190-59-148 % similar
1-(2-Thienyl)-1-propanone13679-75-946 % similar
1-(3-Pyridyl)propan-1-one1570-48-539 % similar
Propiophenone93-55-038 % similar
2-Ethoxythiazole15679-19-337 % similar
2-Propylthiazole17626-75-437 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.