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2-Acetyl-2-Thiazoline
CAS: 29926-41-8 | C5H7NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29926-41-8
Molecular Formula:
C5H7NOS
Molecular Mass:
129.18 g/mol
Names and Synonyms:
2-Acetyl-2-Thiazoline
Ethanone, 1-(4,5-dihydro-2-thiazolyl)-
Ketone, methyl 2-thiazolin-2-yl
1-(4,5-Dihydro-2-thiazolyl)ethanone
2-Acetyl-2-thiazoline
2-Acetylthiazoline
1-(4,5-Dihydro-1,3-thiazol-2-yl)ethanone
Identifiers:
SMILES:
CC(=O)C1=NCCS1
InChI:
InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3
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 | 129.18 g/mol | CAS Common Chemistry |
| 129.184 g/mol | RDKit | |
| 129.024834844 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=NCCS1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FZOZFDAMVVEZSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Acetyl-2-thiazoline | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 0.7207 | RDKit |
| Molar Refractivity | 35.441 | RDKit |
