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Molecule
Isothiazolinone
CAS: 1003-07-2 · C3H3NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1003-07-2
- Molecular Formula
- C3H3NOS
- Molecular Mass
- 101.13 g/mol
Identifiers
CAS Registry Number
1003-07-2
SMILES
Oc1ccsn1
InChI Key
MGIYRDNGCNKGJU-UHFFFAOYSA-N
InChI
InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)
Names and Synonyms
- Isothiazolinone Common Name
- 3(2H)-Isothiazolone Synonym
- 4-Isothiazolin-3-one Synonym
- 3-Isothiazolone Synonym
- 3-Isothiazolol Synonym
- 3-Hydroxyisothiazole Synonym
- Isothiazolinone Synonym
- Ebotec aqua Synonym
- Duo Mei Jing Synonym
- Isothiazolin-3-one Synonym
- 3-Oxo-2,3-dihydroisothiazole Synonym
- NSC 93489 Synonym
- A 01 Synonym
- GT 2060 Synonym
- PT 490 Synonym
- 1,2-Isothiazole-3-one Synonym
- GY 506 Synonym
- 1,2-Thiazol-3-one Synonym
- Xarcin AB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.13 g/mol | CAS Common Chemistry |
| 101.13000000000001 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 |
| 33.12 Ų | RDKit | |
| 32.26 Ų | chempirical lib | |
| LogP | 0.8487 | RDKit |
| Molar Refractivity | 23.778799999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 100.993534716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 101.13 g/mol. Edit any field — others recompute live.
