chempirical

Isothiazolinone

C3H3NOSCAS 1003-07-2101.12 g/mol

Open in Covalent MOL file
HOSN
Phenol

Properties

Molecular formula
C3H3NOS
Molar mass
101.12 g/mol
Exact mass
100.9935 Da
Melting point
74–75 °C
logP
0.85Crippen estimate
Polar surface area
33.1 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Identifiers

CAS number
1003-07-2
SMILES
Oc1ccsn1
InChIKey
MGIYRDNGCNKGJU-UHFFFAOYSA-N
InChI
InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)

Weigh it out

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

Names and synonyms

17 names · show all
  • 3(2H)-Isothiazolone
  • 4-Isothiazolin-3-one
  • 3-Isothiazolone
  • 3-Isothiazolol
  • 3-Hydroxyisothiazole
  • Ebotec aqua
  • Duo mei jing
  • Isothiazolin-3-one
  • 3-Oxo-2,3-dihydroisothiazole
  • NSC 93489
  • A 01
  • GT 2060
  • PT 490
  • 1,2-Isothiazole-3-one
  • GY 506
  • 1,2-Thiazol-3-one
  • Xarcin AB

Work with Isothiazolinone

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

Maleic hydrazide123-33-138 % similar 2,6-Dihydroxypyridine626-06-235 % similar 2,6-Dihydroxypyridine hydrochloride10357-84-332 % similar Pyrazol-5-ol137-45-131 % similar 2-Pyridone142-08-531 % similar 2-Pyridinol72762-00-631 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia