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5-Methylthiazole
CAS: 3581-89-3 | C4H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3581-89-3
Molecular Formula:
C4H5NS
Molecular Mass:
99.16 g/mol
Names and Synonyms:
5-Methylthiazole
Thiazole, 5-methyl-
5-Methylthiazole
5-Methyl-1,3-thiazole
Identifiers:
SMILES:
Cc1cncs1
InChI:
InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3
Key Properties
Boiling Point
143-145 °C
CAS Common Chemistry
Melting Point
67.1-68.3 °C
CAS Common Chemistry
Density
1.13 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.16 g/mol | CAS Common Chemistry |
| 99.15799999999999 g/mol | RDKit | |
| 99.01427016 g/mol | RDKit | |
| 99.158 g/mol | RDKit | |
| 187.985 g/mol | chempirical lib | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.127 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 143-145 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CSC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RLYUNPNLXMSXAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67.1-68.3 °C | CAS Common Chemistry |
| Name | 5-Methylthiazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| 5 | chempirical lib | |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| 1 | chempirical lib | |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.03 Ų | chempirical lib | |
| LogP | 1.45152 | RDKit |
| 1.4515 | RDKit | |
| 0.46 | chempirical lib | |
| Molar Refractivity | 26.850999999999992 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| 0.33 | chempirical lib |
Related Molecules
Other compounds with formula C4H5NS
