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Molecule
2-Methyl-4-Isothiazolin-3-One Hydrochloride
CAS: 26172-54-3 · C4H6ClNOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26172-54-3
- Molecular Formula
- C4H6ClNOS
- Molecular Mass
- 151.62 g/mol
Identifiers
CAS Registry Number
26172-54-3
SMILES
Cl.Cn1sccc1=O
InChI Key
SJXPQSRCFCPWQQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NOS.ClH/c1-5-4(6)2-3-7-5;/h2-3H,1H3;1H
Names and Synonyms
- 2-Methyl-4-Isothiazolin-3-One Hydrochloride Synonym
- 3(2H)-Isothiazolone, 2-methyl-, hydrochloride (1:1) Synonym
- 4-Isothiazolin-3-one, 2-methyl-, hydrochloride Synonym
- 3(2H)-Isothiazolone, 2-methyl-, hydrochloride Synonym
- 2-Methyl-3-isothiazolone hydrochloride Synonym
- 2-Methyl-4-isothiazolin-3-one hydrochloride Synonym
- 2-Methylisothiazol-3(2H)-one hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.62 g/mol | CAS Common Chemistry |
| 151.618 g/mol | RDKit | |
| 152.493 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1C=CSN1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NOS.ClH/c1-5-4(6)2-3-7-5;/h2-3H,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=SJXPQSRCFCPWQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-4-isothiazolin-3-one hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| 20.08 Ų | chempirical lib | |
| LogP | 0.8685999999999998 | RDKit |
| 0.8686 | RDKit | |
| Molar Refractivity | 36.80800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 150.985862492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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MW = 151.62 g/mol. Edit any field — others recompute live.
