chempirical

N-Butyl-1,2-benzisothiazolin-3-one

C11H13NOSCAS 4299-07-4207.29 g/mol

Open in Covalent MOL file
NSO

Properties

Molecular formula
C11H13NOS
Molar mass
207.29 g/mol
Exact mass
207.0718 Da
logP
2.86Crippen estimate
Polar surface area
22.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
4299-07-4
SMILES
CCCCn1sc2ccccc2c1=O
InChIKey
LUYIHWDYPAZCNN-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3

Weigh it out

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

Names and synonyms

13 names · show all
  • 1,2-Benzisothiazol-3(2H)-one, 2-butyl-
  • 1,2-Benzisothiazolin-3-one, 2-butyl-
  • 2-Butyl-1,2-benzisothiazol-3(2H)-one
  • Densil DN
  • N-Butylbenzisothiazolin-3-one
  • Vanquish 100
  • Proxel XL 2S
  • 2-Butyl-2,3-dihydrobenzisothiazol-3-one
  • BBIT
  • N-n-Butyl-1,2-benzisothiazolin-3-one
  • 2-Butylbenzo[d]isothiazol-3(2H)-one
  • 2-n-Butylbenzisothiazolin-3-one
  • 2-Butyl-1,2-benzisothiazolin-3-one

Work with N-Butyl-1,2-benzisothiazolin-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

Solvent yellow 9812671-74-845 % similar Dichlorooctylisothiazolinone64359-81-542 % similar 2-N-Octyl-4-isothiazolin-3-one26530-20-139 % similar n-Butylbenzene104-51-832 % similar 1-Butyl-2-methyl-1H-indole42951-35-932 % similar Disperse blue 6012217-80-031 % similar 1-Butyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile39108-47-931 % similar Decylbenzene104-72-331 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook