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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 Weight:
141.195 g/mol
Names and Synonyms:
1-(2-Thiazolyl)-1-Propanone
1-Propanone, 1-(2-thiazolyl)-
1-(2-Thiazolyl)-1-propanone
1-(1,3-Thiazol-2-yl)propan-1-one
Identifiers:
SMILES:
CCC(=O)c1nccs1
InChI:
InChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.195 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.024834844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.96 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7358 | RDKit |
| molecular_mass | 141.20 g/mol | Legacy Database |
| cas-canonical-smile | O=C(C1=NC=CS1)CC None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=TYRAENAWSLPSLW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-(2-Thiazolyl)-1-propanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.73550000000001 | RDKit |
