Methylisothiazolinone
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CAS Number 2682-20-4
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Catalog Number io-406801
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Molecular Weight 115.1600
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SMILES CN1C(=O)C=CS1
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Methylisothiazolinone is a 1,2-thazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative and is the minor active ingredient in the commercial product Kathon(TM). It has a role as an antifouling biocide, an antimicrobial agent and an antifungal agent.
| 1 | 2-Methyl-4-isothiazolin-3-one |
| 2 | Methylisothiazolinone |
| 3 | 2-Methyl-3(2H)-isothiazolone |
| 4 | 2-methylisothiazol-3(2h)-one |
| 5 | 2-Methyl-4-isothiazoline-3-one |
| Molecular Formula | C4H5NOS |
|---|---|
| Canonical SMILES | CN1C(=O)C=CS1 |
| Isomeric SMILES | CN1C(=O)C=CS1 |
| Molecular Weight | 115.1600 |
| InChIKey | BEGLCMHJXHIJLR-UHFFFAOYSA-N |
| InChI | InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3 |
| XLogP | 0.0000 |
| ExactMass | 115.0092 |
| MonoisotopicMass | 115.0092 |
| TPSA | 45.6000 |
| Complexity | 121.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 0 |
| HeavyAtomCount | 7 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 34458 |
| PatentFamilyCount | 13318 |
| LiteratureCount | 688 |
