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MIT 10
CAS: 2682-20-4 | C4H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2682-20-4
Molecular Formula:
C4H5NOS
Molecular Weight:
115.15699999999998 g/mol
Names and Synonyms:
MIT 10
Synonym
LA-S 1
Synonym
Lonza MI 10
Synonym
Isocil MI 10
Synonym
2-Methyl-1,2-thiazol-3-one
Synonym
2-Methyl-2,3-dihydro-1,2-thiazol-3-one
Synonym
2-Methyl-1,2-thiazol-3(2H)-one
Synonym
S 1206
Synonym
M 20
Synonym
Kordek LX 5000
Synonym
Acticide M 20
Synonym
Acticide M 10
Synonym
2-Methyl-2H-isothiazolin-3-one
Synonym
MIT 950
Synonym
2-Methyl-3(2H)-isothiazolinone
Synonym
Bestcide 600
Synonym
MT 10
Synonym
ProClin 5000
Synonym
MIT (biocide)
Synonym
2-Methyl-4-isothiazoline-3-ketone
Synonym
Microcare MT
Synonym
Kordek 573F
Synonym
ZONEN-MT 10
Synonym
SPX
Synonym
Optiphen MIT
Synonym
Neolone CapG
Synonym
KB 838
Synonym
Zonen MT
Synonym
Neolone PE
Synonym
Neolone 950
Synonym
Kordek MLX
Synonym
ProClin 950
Synonym
2-Methyl-2H-isothiazol-3-one
Synonym
Kordek 50C
Synonym
Neolone M 10
Synonym
Neolone M 50
Synonym
Neolone
Synonym
Kordek 50
Synonym
Methylisothiazolinone
Synonym
MIT
Synonym
N-Methylisothiazolone
Synonym
2-Methyl-4-isothiazoline-3-one
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
Identifiers:
SMILES:
Cn1sccc1=O
InChI:
InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 115.16 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methylisothiazolinone None | Legacy Database |
| cas-boiling-point | 85 °C @ Press: 1.0 Torr None | Legacy Database |
| cas-canonical-smile | O=C1C=CSN1C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BEGLCMHJXHIJLR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 50-51 °C None | Legacy Database |
| cas-name | Methylisothiazolinone None | Legacy Database |
| wikipedia-name | Methylisothiazolinone None | Legacy Database |
| LogP | 0.4468 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.15699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.00918478 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 22.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.55999999999999 | RDKit |