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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 Weight:
101.13000000000001 g/mol
Names and Synonyms:
Isothiazolinone
GY 506
1,2-Isothiazole-3-one
Isothiazolin-3-one
Duo Mei Jing
Ebotec aqua
4-Isothiazolin-3-one
3(2H)-Isothiazolone
NSC 93489
3-Oxo-2,3-dihydroisothiazole
3-Isothiazolone
Xarcin AB
1,2-Thiazol-3-one
A 01
Isothiazolinone
3-Hydroxyisothiazole
PT 490
GT 2060
3-Isothiazolol
Identifiers:
SMILES:
Oc1ccsn1
InChI:
InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)
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 | 101.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isothiazolinone None | Legacy Database |
| cas-canonical-smile | O=C1C=CSN1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=MGIYRDNGCNKGJU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 74-75 °C None | Legacy Database |
| cas-name | Isothiazolin-3-one None | Legacy Database |
| LogP | 0.8487 | RDKit |
| wikipedia-name | Isothiazolinone None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 101.13000000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.993534716 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 33.120000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.778799999999993 | RDKit |
