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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 Weight:
150.63400000000004 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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 150.63400000000004 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.001846904 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 38.91 Ų | RDKit |
| Physical Properties | LogP | 1.45552 | RDKit |
| molecular_mass | 150.63 g/mol | Legacy Database | |
| cas-canonical-smile | Cl.N=1SC(N)=CC1C | Legacy Database | |
| cas-inchi | InChI=1S/C4H6N2S.ClH/c1-3-2-4(5)7-6-3;/h2H,5H2,1H3;1H | Legacy Database | |
| cas-inchi-key | InChIKey=ZRTGHKVPFXNDHE-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 240 °C (decomp) | Legacy Database | |
| cas-name | 5-Isothiazolamine, 3-methyl-, hydrochloride (1:1) | Legacy Database | |
| Molar | Molar Refractivity | 38.51140000000001 | RDKit |
