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5-Thiazolecarboxaldehyde
CAS: 1003-32-3 | C4H3NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1003-32-3
Molecular Formula:
C4H3NOS
Molecular Weight:
113.14099999999999 g/mol
Names and Synonyms:
5-Thiazolecarboxaldehyde
1,3-Thiazole-5-carboxaldehyde
1,3-Thiazole-5-carbaldehyde
5-Formylthiazole
5-Thiazolecarboxaldehyde
Identifiers:
SMILES:
O=Cc1cncs1
InChI:
InChI=1S/C4H3NOS/c6-2-4-1-5-3-7-4/h1-3H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.14099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.993534716 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 29.96 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9556 | RDKit |
| molecular_mass | 113.14 g/mol | Legacy Database |
| cas-boiling-point | 90-94 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=1SC=NC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H3NOS/c6-2-4-1-5-3-7-4/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=ZXRLWHGLEJGMNO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 229 °C (decomp) None | Legacy Database |
| cas-name | 5-Thiazolecarboxaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.501499999999993 | RDKit |
