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5-Isothiazolamine, 3-Methyl-, Hydrochloride (1:1)
CAS: 52547-00-9 | C4H7ClN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52547-00-9
Molecular Formula:
C4H7ClN2S
Molecular Mass:
150.63 g/mol
Names and Synonyms:
5-Isothiazolamine, 3-Methyl-, Hydrochloride (1:1)
5-Isothiazolamine, 3-methyl-, hydrochloride (1:1)
5-Isothiazolamine, 3-methyl-, monohydrochloride
5-Amino-3-methylisothiazole monohydrochloride
3-Methylisothiazol-5-amine hydrochloride
5-Amino-3-methylisothiazole hydrochloride
3-Methyl-1,2-thiazol-5-amine hydrochloride
3-Methyl-5-aminoisothiazole hydrochloride
Identifiers:
SMILES:
Cc1cc(N)sn1.Cl
InChI:
InChI=1S/C4H6N2S.ClH/c1-3-2-4(5)7-6-3;/h2H,5H2,1H3;1H
Key Properties
Melting Point
240 °C (decomp)
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 | 150.63 g/mol | CAS Common Chemistry |
| 150.63400000000004 g/mol | RDKit | |
| 150.001846904 g/mol | RDKit | |
| Canonical SMILES | Cl.N=1SC(N)=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2S.ClH/c1-3-2-4(5)7-6-3;/h2H,5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZRTGHKVPFXNDHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C (decomp) | CAS Common Chemistry |
| Name | 5-Isothiazolamine, 3-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| LogP | 1.45552 | RDKit |
| Molar Refractivity | 38.51140000000001 | RDKit |
