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Molecule
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 Mass
- 85.13 g/mol
Identifiers
CAS Registry Number
288-47-1
SMILES
c1cscn1
InChI Key
FZWLAAWBMGSTSO-UHFFFAOYSA-N
InChI
InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
Names and Synonyms
- Thiazole Common Name
- Thiazole Synonym
- 3-Azathiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.13 g/mol | CAS Common Chemistry |
| 85.131 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2002 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiazole | CAS Common Chemistry |
| Boiling Point | 118 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Thiazole | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 1.1430999999999998 | RDKit |
| 1.1431 | RDKit | |
| Molar Refractivity | 22.113999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 84.998620096 g/mol | RDKit |
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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MW = 85.13 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
