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Molecule
5-Isothiazolamine, 3-Methyl-, Hydrochloride (1:1)
CAS: 52547-00-9 · C4H7ClN2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52547-00-9
- Molecular Formula
- C4H7ClN2S
- Molecular Mass
- 150.63 g/mol
Identifiers
CAS Registry Number
52547-00-9
SMILES
Cc1cc(N)sn1.Cl
InChI Key
ZRTGHKVPFXNDHE-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2S.ClH/c1-3-2-4(5)7-6-3;/h2H,5H2,1H3;1H
Names and Synonyms
- 5-Isothiazolamine, 3-Methyl-, Hydrochloride (1:1) Synonym
- 5-Isothiazolamine, 3-methyl-, hydrochloride (1:1) Synonym
- 5-Isothiazolamine, 3-methyl-, monohydrochloride Synonym
- 5-Amino-3-methylisothiazole monohydrochloride Synonym
- 3-Methylisothiazol-5-amine hydrochloride Synonym
- 5-Amino-3-methylisothiazole hydrochloride Synonym
- 3-Methyl-1,2-thiazol-5-amine hydrochloride Synonym
- 3-Methyl-5-aminoisothiazole hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.63 g/mol | CAS Common Chemistry |
| 150.63400000000004 g/mol | RDKit | |
| 150.634 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 |
| 1.4555 | RDKit | |
| Molar Refractivity | 38.51140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 150.001846904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 150.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7ClN2S.
