chempirical

5-Chlorobenzo[B]thiophene-3-acetonitrile

C10H6ClNSCAS 23799-60-2207.67 g/mol

Open in Covalent MOL file
NSCl
Aryl halideNitrile

Properties

Molecular formula
C10H6ClNS
Molar mass
207.67 g/mol
Exact mass
206.9909 Da
logP
3.62Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
23799-60-2
SMILES
N#CCc1csc2ccc(Cl)cc12
InChIKey
JTPXNKOVUOJIKL-UHFFFAOYSA-N
InChI
InChI=1S/C10H6ClNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3H2

Weigh it out

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

Names and synonyms

4 names
  • Benzo[b]thiophene-3-acetonitrile, 5-chloro-
  • 5-Chlorobenzothien-3-ylacetonitrile
  • 2-(5-Chlorobenzo[b]thiophen-3-yl)acetonitrile
  • 2-(5-Chloro-1-benzothiophen-3-yl)acetonitrile

Work with 5-Chlorobenzo[B]thiophene-3-acetonitrile

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

3-(Bromomethyl)-5-chlorobenzo[B]thiophene1198-51-261 % similar 2,4-Dichlorobenzeneacetonitrile6306-60-153 % similar 5-Chlorobenzo[B]thiophene-3-acetic acid17266-30-752 % similar 4-Chloro-2-fluorobenzeneacetonitrile75279-53-750 % similar 5-Chloro-3-methylbenzo[B]thiophene19404-18-349 % similar 3-Chlorobenzeneacetonitrile1529-41-547 % similar (4-Chlorophenyl)acetonitrile140-53-447 % similar (2-Chlorophenyl)acetonitrile2856-63-542 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook