Molecular Identity
2682-20-4
2-methyl-1,2-thiazol-3-one
PubChem CID: 39800
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 KathonTM. It has a role as an antimicrobial agent, an antifungal agent and an antifouling biocide.
2D Structure
Properties
C4H5NOS
Molecular Formula
115.16
Molecular Weight
g/mol
115.0092
Exact Mass
Da
0
XLogP
Drug-like (Lipinski: < 5)
45.6
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
2
H-Bond Acceptors
121
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
2682-20-4Methylisothiazolinone2-Methyl-4-isothiazolin-3-one2-Methyl-3(2H)-isothiazolone2-Methyl-4-isothiazoline-3-oneN-methylisothiazolone3(2H)-Isothiazolone, 2-methyl-2-methyl-3-isothiazolonen-methylisothiazolin-3-oneNeolone 9502-methyl-1,2-thiazol-3(2H)-one229D0E1QFADTXSID20342592-Methyl-4-isothiazoline-3-ketoneDTXCID0014259
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to 2682-20-4
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