chempirical

Methylchloroisothiazolinone

C4H4ClNOSCAS 26172-55-4149.59 g/mol

Open in Covalent MOL file
NSClO
Aryl halide

Properties

Molecular formula
C4H4ClNOS
Molar mass
149.59 g/mol
Exact mass
148.9702 Da
Melting point
52 °C
logP
1.10Crippen estimate
Polar surface area
22.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
26172-55-4
SMILES
Cn1sc(Cl)cc1=O
InChIKey
DHNRXBZYEKSXIM-UHFFFAOYSA-N
InChI
InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3

Weigh it out

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

Names and synonyms

30 names · show all
  • 3(2H)-Isothiazolone, 5-chloro-2-methyl-
  • 4-Isothiazolin-3-one, 5-chloro-2-methyl-
  • 5-Chloro-2-methyl-3(2H)-isothiazolone
  • 5-Chloro-N-methylisothiazolin-3-one
  • 5-Chloro-2-methyl-3-isothiazolone
  • N-Methyl-5-chloroisothiazolin-3-one
  • 2-Methyl-5-chloro-3-isothiazolone
  • Kathon CG 5243
  • 5-Chloro-2-methyl-4-isothiazolin-3-one
  • 2-Methyl-5-chloroisothiazolin-3-one
  • 5-Chloro-2-methylisothiazolin-3-one
  • 5-Chloro-2-methyl-2H-isothiazol-3-one
  • 5-Chloro-N-methylisothiazolone
  • N-Methyl-5-chloroisothiazolone
  • Kathon IXE
  • HS 818
  • HS 818 (antiseptic)
  • A 33
  • A 33 (Bactericide)
  • Bioace
  • T 360
  • CIT
  • CMIT
  • 5-Chloro-2-methyl-3(2H)-isothiazolinone
  • 5-Chloro-2-methyl-2H-isothiazolin-3-one
  • 5-Chloro-2-methyl-4-isothiazoline-3-ketone
  • XL 2
  • XL 2 (bactericide)
  • Acticide C 1
  • Kathon CJ 1

Work with Methylchloroisothiazolinone

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

Kathon55965-84-974 % similar 2-Methyl-4-isothiazoline-3-one2682-20-439 % similar 2-Methyl-4-isothiazolin-3-one hydrochloride26172-54-335 % similar 6-Chloro-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione6972-27-634 % similar 6-Chloro-3-methyl-2,4(1H,3H)-pyrimidinedione4318-56-331 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia