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2-Methyl-4-isothiazolin-3-one

CAT: 0926-FM164967-01Size: 0.5 gDry Ice: NoHazardous: No
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CAT#:0926-FM164967-01Size:0.5 g
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CAS Number
2682-20-4
MDL Number
MFCD01742315
Smiles
CN1C (=O) C=CS1
Molecular Formula
C4H5NOS
Molecular Weight
115.15 g/mol
Controlled
No

Chemical Information

Methylisothiazolinone

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.

CAS Number2682-20-4
PubChem CID39800
IUPAC Name2-methyl-1,2-thiazol-3-one
Molecular FormulaC4H5NOS
Molecular Weight115.16
XLogP0
Topological Polar Surface Area45.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count7
Formal Charge0
Complexity121
SMILES
CN1C(=O)C=CS1
InChI
InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
InChIKey
BEGLCMHJXHIJLR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methylisothiazolinone
CAS: 2682-20-4
CID: 39800
Formula: C4H5NOS
MW: 115.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight115.16
XLogP30
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass115.00918496
Monoisotopic Mass115.00918496
Topological Polar Surface Area45.6 Ų
Heavy Atom Count7
Formal Charge0
Complexity121
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
CS-T-341532-Methyl-4-isothiazolin-3-one
OR10025722-Methyl-4-isothiazolin-3-one hydrate
sc-4605962-Methyl-4-isothiazolin-3-one hydrochloride
159692-012-Methyl-4-isothiazolin-3-one Hydrochloride (MIT)
323095255-Chloro-2-methyl-4-isothiazolin-3-one
2818872-Methyl-4-isothiazolin-3-one (50% aqueous)
OR10309542-Methyl-4-isothiazolin-3-one, 50% aqueous solution
73282-012-Methyl-4-Isothiazolin-3-One (MIT) pure, 95%
abx181204-015-Chloro-2-methyl-4-isothiazolin-3-one (CMI)
OR1078718-012-n-Octyl-4-isothiazolin-3-one

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