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Molecule
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
Identifiers
CAS Registry Number
3581-91-7
SMILES
Cc1ncsc1C
InChI Key
UWSONZCNXUSTKW-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3
Names and Synonyms
- 4,5-Dimethylthiazole Systematic Name
- Thiazole, 4,5-dimethyl- Synonym
- 4,5-Dimethylthiazole Synonym
- 4,5-Dimethyl-1,3-thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.19 g/mol | CAS Common Chemistry |
| 113.18499999999999 g/mol | RDKit | |
| 113.185 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0699 g/cm3 @ 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 1.75994 | RDKit |
| 1.7599 | RDKit | |
| Molar Refractivity | 31.58799999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 113.029920224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 113.19 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NS.
