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Molecule
5-Acetyl-2,4-Dimethylthiazole
CAS: 38205-60-6 · C7H9NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38205-60-6
- Molecular Formula
- C7H9NOS
- Molecular Mass
- 155.22 g/mol
Identifiers
CAS Registry Number
38205-60-6
SMILES
CC(=O)c1sc(C)nc1C
InChI Key
BLQOKWQUTLNKON-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3
Names and Synonyms
- 5-Acetyl-2,4-Dimethylthiazole Synonym
- Ethanone, 1-(2,4-dimethyl-5-thiazolyl)- Synonym
- Ketone, 2,4-dimethyl-5-thiazolyl methyl Synonym
- 1-(2,4-Dimethyl-5-thiazolyl)ethanone Synonym
- 5-Acetyl-2,4-dimethylthiazole Synonym
- 2,4-Dimethyl-5-acetylthiazole Synonym
- 1-(2,4-Dimethylthiazol-5-yl)ethanone Synonym
- 1-(2,4-Dimethyl-1,3-thiazol-5-yl)ethanone Synonym
- 1-(2,4-Dimethylthiazol-5-yl)ethan-1-one Synonym
- 1-(Dimethyl-1,3-thiazol-5-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.22 g/mol | CAS Common Chemistry |
| 155.22199999999998 g/mol | RDKit | |
| 155.222 g/mol | RDKit | |
| 157.108 g/mol | chempirical lib | |
| Boiling Point | 228-230 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1SC(=NC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BLQOKWQUTLNKON-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Acetyl-2,4-dimethylthiazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 1.9625400000000002 | RDKit |
| 1.9625 | RDKit | |
| Molar Refractivity | 41.592500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 155.040484908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 155.22 g/mol. Edit any field — others recompute live.
