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Molecule
2-Methyl-4-isothiazoline-3-one
CAS: 2682-20-4 · C4H5NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2682-20-4
- Molecular Formula
- C4H5NOS
- Molecular Mass
- 115.16 g/mol
Identifiers
CAS Registry Number
2682-20-4
SMILES
Cn1sccc1=O
InChI Key
BEGLCMHJXHIJLR-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
Names and Synonyms
- 2-Methyl-4-isothiazoline-3-one Synonym
- N-Methylisothiazolone Synonym
- MIT Synonym
- Methylisothiazolinone Synonym
- Kordek 50 Synonym
- Neolone Synonym
- Neolone M 50 Synonym
- Neolone M 10 Synonym
- Kordek 50C Synonym
- 2-Methyl-2H-isothiazol-3-one Synonym
- ProClin 950 Synonym
- Kordek MLX Synonym
- Neolone 950 Synonym
- Neolone PE Synonym
- Zonen MT Synonym
- KB 838 Synonym
- Neolone CapG Synonym
- Optiphen MIT Synonym
- SPX Synonym
- ZONEN-MT 10 Synonym
- Kordek 573F Synonym
- Microcare MT Synonym
- 2-Methyl-4-isothiazoline-3-ketone Synonym
- MIT (biocide) Synonym
- ProClin 5000 Synonym
- MT 10 Synonym
- Bestcide 600 Synonym
- 2-Methyl-3(2H)-isothiazolinone Synonym
- MIT 950 Synonym
- 2-Methyl-2H-isothiazolin-3-one Synonym
- Acticide M 10 Synonym
- Acticide M 20 Synonym
- Kordek LX 5000 Synonym
- MIT 10 Synonym
- M 20 Synonym
- S 1206 Synonym
- 2-Methyl-1,2-thiazol-3(2H)-one Synonym
- 2-Methyl-2,3-dihydro-1,2-thiazol-3-one Synonym
- 2-Methyl-1,2-thiazol-3-one Synonym
- Isocil MI 10 Synonym
- Lonza MI 10 Synonym
- LA-S 1 Synonym
- Methylisothiazolinone Synonym
- 3(2H)-Isothiazolone, 2-methyl- Synonym
- 4-Isothiazolin-3-one, 2-methyl- Synonym
- 2-Methyl-3(2H)-isothiazolone Synonym
- 2-Methyl-3-isothiazolone Synonym
- 2-Methyl-4-isothiazolin-3-one Synonym
- N-Methylisothiazolin-3-one Synonym
- Kathon CG 243 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.16 g/mol | CAS Common Chemistry |
| 115.15699999999998 g/mol | RDKit | |
| 115.157 g/mol | RDKit | |
| 116.035 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylisothiazolinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CSN1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BEGLCMHJXHIJLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-51 °C | CAS Common Chemistry |
| Name | Methylisothiazolinone | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.4468 | RDKit |
| Molar Refractivity | 29.55999999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 115.00918478 g/mol | RDKit |
| Boiling Point | 85 °C @ 1.0 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 115.16 g/mol. Edit any field — others recompute live.
