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Molecule
2,4,5-Trimethylthiazole
CAS: 13623-11-5 · C6H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13623-11-5
- Molecular Formula
- C6H9NS
- Molecular Mass
- 127.21 g/mol
Identifiers
CAS Registry Number
13623-11-5
SMILES
Cc1nc(C)c(C)s1
InChI Key
BAMPVSWRQZNDQC-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3
Names and Synonyms
- 2,4,5-Trimethylthiazole Systematic Name
- Thiazole, 2,4,5-trimethyl- Synonym
- Thiazole, trimethyl- Synonym
- 2,4,5-Trimethylthiazole Synonym
- Trimethylthiazole Synonym
- NSC 170614 Synonym
- 2,4,5-Trimethyl-1,3-thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.21 g/mol | CAS Common Chemistry |
| 127.21199999999999 g/mol | RDKit | |
| 127.212 g/mol | RDKit | |
| 127.205 g/mol | chempirical lib | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0327 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 164-166 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(SC(=C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BAMPVSWRQZNDQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213-215 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,4,5-Trimethylthiazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.06836 | RDKit |
| 2.0684 | RDKit | |
| 1.92 | chempirical lib | |
| Molar Refractivity | 36.325 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 127.045570288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
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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Quick conversion
MW = 127.21 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NS.
