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Molecule
Isothiazole
CAS: 288-16-4 · C3H3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 288-16-4
- Molecular Formula
- C3H3NS
- Molecular Mass
- 85.13 g/mol
Identifiers
CAS Registry Number
288-16-4
SMILES
c1cnsc1
InChI Key
ZLTPDFXIESTBQG-UHFFFAOYSA-N
InChI
InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H
Names and Synonyms
- Isothiazole Synonym
- Isothiazole Synonym
- 1,2-Thiazole Synonym
- 2-Azathiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.13 g/mol | CAS Common Chemistry |
| 85.13099999999999 g/mol | RDKit | |
| 85.131 g/mol | RDKit | |
| 87.017 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1706 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isothiazole | CAS Common Chemistry |
| Canonical SMILES | N=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ZLTPDFXIESTBQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | Isothiazole | 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 |
| 12.03 Ų | chempirical lib | |
| LogP | 1.1431 | RDKit |
| Molar Refractivity | 22.113999999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 84.998620096 g/mol | RDKit |
| Boiling Point | 113 °C @ 770 Torr | CAS Common Chemistry |
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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Quick conversion
MW = 85.13 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
