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4,5-Dimethylthiazole
CAS: 3581-91-7 | C5H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3581-91-7
Molecular Formula:
C5H7NS
Molecular Mass:
113.19 g/mol
Names and Synonyms:
4,5-Dimethylthiazole
Thiazole, 4,5-dimethyl-
4,5-Dimethylthiazole
4,5-Dimethyl-1,3-thiazole
Identifiers:
SMILES:
Cc1ncsc1C
InChI:
InChI=1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3
Key Properties
Boiling Point
158 °C
CAS Common Chemistry
Melting Point
83.5 °C
CAS Common Chemistry
Density
1.07 g/cm³
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 | 113.19 g/mol | CAS Common Chemistry |
| 113.18499999999999 g/mol | RDKit | |
| 113.029920224 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0699 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 158 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CSC(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UWSONZCNXUSTKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83.5 °C | CAS Common Chemistry |
| Name | 4,5-Dimethylthiazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 1.75994 | RDKit |
| Molar Refractivity | 31.58799999999999 | RDKit |
