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Isothiazolinone
CAS: 1003-07-2 | C3H3NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1003-07-2
Molecular Formula:
C3H3NOS
Molecular Mass:
101.13 g/mol
Names and Synonyms:
Isothiazolinone
3(2H)-Isothiazolone
4-Isothiazolin-3-one
3-Isothiazolone
3-Isothiazolol
3-Hydroxyisothiazole
Isothiazolinone
Ebotec aqua
Duo Mei Jing
Isothiazolin-3-one
3-Oxo-2,3-dihydroisothiazole
NSC 93489
A 01
GT 2060
PT 490
1,2-Isothiazole-3-one
GY 506
1,2-Thiazol-3-one
Xarcin AB
Identifiers:
SMILES:
Oc1ccsn1
InChI:
InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)
Key Properties
Melting Point
74-75 °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 | 101.13 g/mol | CAS Common Chemistry |
| 101.13000000000001 g/mol | RDKit | |
| 100.993534716 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isothiazolinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CSN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=MGIYRDNGCNKGJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-75 °C | CAS Common Chemistry |
| Name | Isothiazolin-3-one | CAS Common Chemistry |
| Isothiazolinone | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 0.8487 | RDKit |
| Molar Refractivity | 23.778799999999993 | RDKit |
