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Molecule
1-(2-Thiazolyl)-1-Propanone
CAS: 43039-98-1 · C6H7NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 43039-98-1
- Molecular Formula
- C6H7NOS
- Molecular Mass
- 141.20 g/mol
Identifiers
CAS Registry Number
43039-98-1
SMILES
CCC(=O)c1nccs1
InChI Key
TYRAENAWSLPSLW-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3
Names and Synonyms
- 1-(2-Thiazolyl)-1-Propanone Synonym
- 1-Propanone, 1-(2-thiazolyl)- Synonym
- 1-(2-Thiazolyl)-1-propanone Synonym
- 1-(1,3-Thiazol-2-yl)propan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.20 g/mol | CAS Common Chemistry |
| 141.195 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=NC=CS1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TYRAENAWSLPSLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Thiazolyl)-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 1.7358 | RDKit |
| Molar Refractivity | 36.73550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 141.024834844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 141.20 g/mol. Edit any field — others recompute live.
