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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
Names and Synonyms:
Isothiazole
Isothiazole
1,2-Thiazole
2-Azathiophene
Identifiers:
SMILES:
c1cnsc1
InChI:
InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H
Key Properties
Boiling Point
113 °C @ Press: 770 Torr
CAS Common Chemistry
Melting Point
176 °C (decomp) @ Solvent: Water
CAS Common Chemistry
Density
1.17 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.13 g/mol | CAS Common Chemistry |
| 85.13099999999999 g/mol | RDKit | |
| 84.998620096 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1706 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isothiazole | CAS Common Chemistry |
| Boiling Point | 113 °C @ Press: 770 Torr | 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 |
| LogP | 1.1431 | RDKit |
| Molar Refractivity | 22.113999999999997 | RDKit |
