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Molecule
4-Methyl-5-Vinylthiazole
CAS: 1759-28-0 · C6H7NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1759-28-0
- Molecular Formula
- C6H7NS
- Molecular Mass
- 125.20 g/mol
Identifiers
CAS Registry Number
1759-28-0
SMILES
C=Cc1scnc1C
InChI Key
QUAMMXIRDIIGDJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3
Names and Synonyms
- 4-Methyl-5-Vinylthiazole Synonym
- Thiazole, 5-ethenyl-4-methyl- Synonym
- Thiazole, 4-methyl-5-vinyl- Synonym
- 5-Ethenyl-4-methylthiazole Synonym
- 4-Methyl-5-vinylthiazole Synonym
- 5-Vinyl-4-methylthiazole Synonym
- 4-Methyl-5-ethenylthiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.20 g/mol | CAS Common Chemistry |
| 125.19599999999998 g/mol | RDKit | |
| 125.196 g/mol | RDKit | |
| 127.082 g/mol | chempirical lib | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.090 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Canonical SMILES | N1=CSC(C=C)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QUAMMXIRDIIGDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-5-vinylthiazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.09452 | RDKit |
| 2.0945 | RDKit | |
| Molar Refractivity | 36.94200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 125.029920224 g/mol | RDKit |
| Boiling Point | 76-78 °C @ 21 Torr | CAS Common Chemistry |
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
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Quick conversion
MW = 125.20 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NS.
