2-methyl-4-isothiazolin-3-one

Synonyms: "2-methyl-4-isothiazolin-3-one", "methylisothiazolinone", "2-methylisothiazol-3(2h)-one", "2-methyl-4-isothiazoline-3-one", "2-methyl-3(2H)-isothiazolone", "N-methylisothiazolone", "2-methyl-3-isothiazolone", "N-methyl-3-oxodihydroisothiazole", "2-methyl-1,2-thiazol-3(2H)-one", "2-methyl-2H-isothiazol-3-one", "N-methyl-3-oxodihydro isothiazole", "2-methyl-1,2-thiazol-3-one".

Source: 2-methyl-4-isothiazolin-3-one is a powerful synthetic biocide and preservative within the group of isothiazolinones. It is effective against may bacteria and fungi.

Identifiers:

IUPAC Name: 2-methyl-1,2-thiazol-3-one
CAS Number: 2682-20-4
PubChem ID: 39800
InChiKey: BEGLCMHJXHIJLR-UHFFFAOYSA-N
Canonical SMILES: CN1C(=O)C=CS1

Structural Properties:

Molecular Formula: C₄H₅NOS
Molecular Weight: 115.150

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 7

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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Kassotis CD, Klemp KC, Vu DC, Lin CH, Meng CX, Besch-Williford CL, Pinatti L, Zoeller RT, Drobnis EZ, Balise VD, and Isiguzo CJ, 2015. Endocrine-disrupting activity of hydraulic fracturing chemicals and adverse health outcomes after prenatal exposure in male mice. Endocrinology, 156(12), pp.4458-4473. DOI: 10.1210/en.2015-1375. URL: https://academic.oup.com/endo/article/156/12/4458/2422671.