Back to Search
Molecule
2,4-Dimethylthiazole
CAS: 541-58-2 · C5H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 541-58-2
- Molecular Formula
- C5H7NS
- Molecular Mass
- 113.19 g/mol
Identifiers
CAS Registry Number
541-58-2
SMILES
Cc1csc(C)n1
InChI Key
OBSLLHNATPQFMJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3
Names and Synonyms
- 2,4-Dimethylthiazole Systematic Name
- Thiazole, 2,4-dimethyl- Synonym
- 2,4-Dimethylthiazole Synonym
- 2,4-Methylthiazole Synonym
- 2,4-Dimethyl-1,3-thiazole Synonym
- NSC 7510 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.19 g/mol | CAS Common Chemistry |
| 113.185 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0513 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 146 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(SC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OBSLLHNATPQFMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 272 °C | CAS Common Chemistry |
| Name | 2,4-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
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
Convert
Quick conversion
MW = 113.19 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NS.
