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2-Methyl-4-isothiazoline-3-one
CAS: 2682-20-4 | C4H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2682-20-4
Molecular Formula:
C4H5NOS
Molecular Mass:
115.16 g/mol
Names and Synonyms:
2-Methyl-4-isothiazoline-3-one
N-Methylisothiazolone
MIT
Methylisothiazolinone
Kordek 50
Neolone
Neolone M 50
Neolone M 10
Kordek 50C
2-Methyl-2H-isothiazol-3-one
ProClin 950
Kordek MLX
Neolone 950
Neolone PE
Zonen MT
KB 838
Neolone CapG
Optiphen MIT
SPX
ZONEN-MT 10
Kordek 573F
Microcare MT
2-Methyl-4-isothiazoline-3-ketone
MIT (biocide)
ProClin 5000
MT 10
Bestcide 600
2-Methyl-3(2H)-isothiazolinone
MIT 950
2-Methyl-2H-isothiazolin-3-one
Acticide M 10
Acticide M 20
Kordek LX 5000
MIT 10
M 20
S 1206
2-Methyl-1,2-thiazol-3(2H)-one
2-Methyl-2,3-dihydro-1,2-thiazol-3-one
2-Methyl-1,2-thiazol-3-one
Isocil MI 10
Lonza MI 10
LA-S 1
Methylisothiazolinone
3(2H)-Isothiazolone, 2-methyl-
4-Isothiazolin-3-one, 2-methyl-
2-Methyl-3(2H)-isothiazolone
2-Methyl-3-isothiazolone
2-Methyl-4-isothiazolin-3-one
N-Methylisothiazolin-3-one
Kathon CG 243
Identifiers:
SMILES:
Cn1sccc1=O
InChI:
InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
Key Properties
Boiling Point
85 °C @ Press: 1.0 Torr
CAS Common Chemistry
Melting Point
50-51 °C
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 | 115.16 g/mol | CAS Common Chemistry |
| 115.15699999999998 g/mol | RDKit | |
| 115.00918478 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylisothiazolinone | CAS Common Chemistry |
| Boiling Point | 85 °C @ Press: 1.0 Torr | 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 0.4468 | RDKit |
| Molar Refractivity | 29.55999999999999 | RDKit |
