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Molecule
2-Acetyl-2-Thiazoline
CAS: 29926-41-8 · C5H7NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29926-41-8
- Molecular Formula
- C5H7NOS
- Molecular Mass
- 129.18 g/mol
Identifiers
CAS Registry Number
29926-41-8
SMILES
CC(=O)C1=NCCS1
InChI Key
FZOZFDAMVVEZSJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3
Names and Synonyms
- 2-Acetyl-2-Thiazoline Synonym
- Ethanone, 1-(4,5-dihydro-2-thiazolyl)- Synonym
- Ketone, methyl 2-thiazolin-2-yl Synonym
- 1-(4,5-Dihydro-2-thiazolyl)ethanone Synonym
- 2-Acetyl-2-thiazoline Synonym
- 2-Acetylthiazoline Synonym
- 1-(4,5-Dihydro-1,3-thiazol-2-yl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.18 g/mol | CAS Common Chemistry |
| 129.184 g/mol | RDKit | |
| 129.177 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 129.024834844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 129.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NOS.
