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Molecule
2-Methyl-5-Methoxythiazole
CAS: 38205-64-0 · C5H7NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38205-64-0
- Molecular Formula
- C5H7NOS
- Molecular Mass
- 129.18 g/mol
Identifiers
CAS Registry Number
38205-64-0
SMILES
COc1cnc(C)s1
InChI Key
KNHWRHAKUZHDQP-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3
Names and Synonyms
- 2-Methyl-5-Methoxythiazole Synonym
- Thiazole, 5-methoxy-2-methyl- Synonym
- 5-Methoxy-2-methylthiazole Synonym
- 2-Methyl-5-methoxythiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.18 g/mol | CAS Common Chemistry |
| 129.184 g/mol | RDKit | |
| 129.177 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=C(OC)SC1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KNHWRHAKUZHDQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-5-methoxythiazole | 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 | 22.12 Ų | RDKit |
| LogP | 1.46012 | RDKit |
| 1.4601 | RDKit | |
| Molar Refractivity | 33.40299999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 129.024834844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 129.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NOS.
