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Thiazole
CAS: 288-47-1 | C3H3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
288-47-1
Molecular Formula:
C3H3NS
Molecular Weight:
85.131 g/mol
Names and Synonyms:
Thiazole
Common Name
3-Azathiophene
Synonym
Thiazole
Synonym
Identifiers:
SMILES:
c1cscn1
InChI:
InChI=1S/C3H3NS/c1-2-5-3-4-1/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 |
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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 | 85.131 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.998620096 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 | 1.1430999999999998 | RDKit |
| molecular_mass | 85.13 g/mol | Legacy Database |
| density | 1.20 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiazole None | Legacy Database |
| cas-boiling-point | 118 °C None | Legacy Database |
| cas-canonical-smile | N1=CSC=C1 None | Legacy Database |
| cas-density | 1.2002 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Thiazole None | Legacy Database |
| wikipedia-name | Thiazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.113999999999994 | RDKit |