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5-Acetyl-2,4-Dimethylthiazole
CAS: 38205-60-6 | C7H9NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38205-60-6
Molecular Formula:
C7H9NOS
Molecular Mass:
155.22 g/mol
Names and Synonyms:
5-Acetyl-2,4-Dimethylthiazole
Ethanone, 1-(2,4-dimethyl-5-thiazolyl)-
Ketone, 2,4-dimethyl-5-thiazolyl methyl
1-(2,4-Dimethyl-5-thiazolyl)ethanone
5-Acetyl-2,4-dimethylthiazole
2,4-Dimethyl-5-acetylthiazole
1-(2,4-Dimethylthiazol-5-yl)ethanone
1-(2,4-Dimethyl-1,3-thiazol-5-yl)ethanone
1-(2,4-Dimethylthiazol-5-yl)ethan-1-one
1-(Dimethyl-1,3-thiazol-5-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1sc(C)nc1C
InChI:
InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3
Key Properties
Boiling Point
228-230 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.22 g/mol | CAS Common Chemistry |
| 155.22199999999998 g/mol | RDKit | |
| 155.040484908 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 |
| 9 | chempirical lib | |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 1.9625400000000002 | RDKit |
| 1.9625 | RDKit | |
| 1.21 | chempirical lib | |
| Molar Refractivity | 41.592500000000015 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.67 | chempirical lib |
