chempirical

2-Methyl-4-isothiazoline-3-one

C4H5NOSCAS 2682-20-4115.15 g/mol

Open in Covalent MOL file
NSO

Properties

Molecular formula
C4H5NOS
Molar mass
115.15 g/mol
Exact mass
115.0092 Da
Melting point
50–51 °C
Boiling point
85 °C (at 1 Torr)
logP
0.45Crippen estimate
Polar surface area
22.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
2682-20-4
SMILES
Cn1sccc1=O
InChIKey
BEGLCMHJXHIJLR-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

48 names · show all
  • N-Methylisothiazolone
  • MIT
  • Methylisothiazolinone
  • Kordek 50
  • Neolone
  • Neolone M 50
  • Neolone M 10
  • Kordek 50C
  • 2-Methyl-2H-isothiazol-3-one
  • ProClin 950
  • Kordek MLX
  • Neolone 950
  • Neolone PE
  • Zonen MT
  • KB 838
  • Neolone CapG
  • Optiphen MIT
  • SPX
  • ZONEN-MT 10
  • Kordek 573F
  • Microcare MT
  • 2-Methyl-4-isothiazoline-3-ketone
  • MIT (biocide)
  • ProClin 5000
  • MT 10
  • Bestcide 600
  • 2-Methyl-3(2H)-isothiazolinone
  • MIT 950
  • 2-Methyl-2H-isothiazolin-3-one
  • Acticide M 10
  • Acticide M 20
  • Kordek LX 5000
  • MIT 10
  • M 20
  • S 1206
  • 2-Methyl-1,2-thiazol-3(2H)-one
  • 2-Methyl-2,3-dihydro-1,2-thiazol-3-one
  • 2-Methyl-1,2-thiazol-3-one
  • Isocil MI 10
  • Lonza MI 10
  • LA-S 1
  • 3(2H)-Isothiazolone, 2-methyl-
  • 4-Isothiazolin-3-one, 2-methyl-
  • 2-Methyl-3(2H)-isothiazolone
  • 2-Methyl-3-isothiazolone
  • 2-Methyl-4-isothiazolin-3-one
  • N-Methylisothiazolin-3-one
  • Kathon CG 243

Work with 2-Methyl-4-isothiazoline-3-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Methyl-4-isothiazolin-3-one hydrochloride26172-54-387 % similar Kathon55965-84-965 % similar 2-N-Octyl-4-isothiazolin-3-one26530-20-140 % similar Methylchloroisothiazolinone26172-55-439 % similar 1,3-Dimethyluracil874-14-630 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,3-Thiazol-2-ylmethanol14542-12-2 2-Methoxythiazole14542-13-3 5-Thiazolemethanol38585-74-9

Elsewhere

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