chempirical

2-Methyl-4-isothiazolin-3-one hydrochloride

C4H6ClNOSCAS 26172-54-3151.61 g/mol

Open in Covalent MOL file
HClNSO

Properties

Molecular formula
C4H6ClNOS
Molar mass
151.61 g/mol
Exact mass
150.9859 Da
logP
0.87Crippen estimate
Polar surface area
22.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
26172-54-3
SMILES
Cl.Cn1sccc1=O
InChIKey
SJXPQSRCFCPWQQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NOS.ClH/c1-5-4(6)2-3-7-5;/h2-3H,1H3;1H

Weigh it out

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

Names and synonyms

5 names
  • 3(2H)-Isothiazolone, 2-methyl-, hydrochloride (1:1)
  • 4-Isothiazolin-3-one, 2-methyl-, hydrochloride
  • 3(2H)-Isothiazolone, 2-methyl-, hydrochloride
  • 2-Methyl-3-isothiazolone hydrochloride
  • 2-Methylisothiazol-3(2H)-one hydrochloride

Work with 2-Methyl-4-isothiazolin-3-one hydrochloride

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-isothiazoline-3-one2682-20-487 % similar 2-N-Octyl-4-isothiazolin-3-one26530-20-137 % similar Methylchloroisothiazolinone26172-55-435 % similar 1,2-Dihydro-1-methyl-3,6-pyridazinedione5436-01-131 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook