2-METHYL-3(2H)-ISOTHIAZOLONE

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Keyword(s): Surfactants ; Plastic additives ; Food Contact Chemicals
Molecule Category Free-form
UNII 229D0E1QFA
EPA CompTox DTXSID2034259

Structure

InChI Key BEGLCMHJXHIJLR-UHFFFAOYSA-N
Smiles Cn1sccc1=O
InChI
InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5N1O1S1
Molecular Weight 115.01
AlogP 0.45
Hydrogen Bond Acceptor 3.0
Polar Surface Area 22.0
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 2682-20-4
NORMAN SUSDAT
FDA SRS 229D0E1QFA
PubChem 39800
ChemSpider 36393.0
CONTENTS