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4-Methylthiazole
CAS: 693-95-8 | C4H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
693-95-8
Molecular Formula:
C4H5NS
Molecular Weight:
99.158 g/mol
Names and Synonyms:
4-Methylthiazole
4-Methyl-1,3-thiazole
NSC 42976
4-Methylthiazole
Thiazole, 4-methyl-
Identifiers:
SMILES:
Cc1cscn1
InChI:
InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.158 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.01427016 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.45152 | RDKit |
| molecular_mass | 99.16 g/mol | Legacy Database |
| density | 1.11 g/cm³ | Legacy Database |
| cas-boiling-point | 132 °C @ Press: 743 Torr None | Legacy Database |
| cas-canonical-smile | N1=CSC=C1C None | Legacy Database |
| cas-density | 1.112 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QMHIMXFNBOYPND-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 134 °C None | Legacy Database |
| cas-name | 4-Methylthiazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.850999999999996 | RDKit |
