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2-Methyl-5-Methoxythiazole
CAS: 38205-64-0 | C5H7NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38205-64-0
Molecular Formula:
C5H7NOS
Molecular Weight:
129.184 g/mol
Names and Synonyms:
2-Methyl-5-Methoxythiazole
Thiazole, 5-methoxy-2-methyl-
5-Methoxy-2-methylthiazole
2-Methyl-5-methoxythiazole
Identifiers:
SMILES:
COc1cnc(C)s1
InChI:
InChI=1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 129.18 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=C(OC)SC1C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KNHWRHAKUZHDQP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Methyl-5-methoxythiazole None | Legacy Database |
| LogP | 1.46012 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.184 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.024834844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 22.12 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.40299999999999 | RDKit |
