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Molecule
4-Methyl-5-Thiazolecarboxaldehyde
CAS: 82294-70-0 · C5H5NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82294-70-0
- Molecular Formula
- C5H5NOS
- Molecular Mass
- 127.17 g/mol
Identifiers
CAS Registry Number
82294-70-0
SMILES
Cc1ncsc1C=O
InChI Key
JJVIEMFQPALZOZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NOS/c1-4-5(2-7)8-3-6-4/h2-3H,1H3
Names and Synonyms
- 4-Methyl-5-Thiazolecarboxaldehyde Synonym
- 5-Thiazolecarboxaldehyde, 4-methyl- Synonym
- 4-Methyl-5-thiazolecarboxaldehyde Synonym
- 4-Methyl-5-formyl-1,3-thiazole Synonym
- 4-Methyl-5-formylthiazole Synonym
- 4-Methylthiazole-5-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.17 g/mol | CAS Common Chemistry |
| 127.16799999999998 g/mol | RDKit | |
| 127.168 g/mol | RDKit | |
| Canonical SMILES | O=CC=1SC=NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NOS/c1-4-5(2-7)8-3-6-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JJVIEMFQPALZOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | 4-Methyl-5-thiazolecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 1.26402 | RDKit |
| 1.264 | RDKit | |
| Molar Refractivity | 32.238499999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 127.00918478 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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
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MW = 127.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NOS.
