chempirical

Benzothiophene

C8H6SCAS 95-15-8134.20 g/mol

Open in Covalent MOL file
S

Properties

Molecular formula
C8H6S
Molar mass
134.20 g/mol
Exact mass
134.0190 Da
Density
1.425 g/mL (at 37 °C)
Melting point
32 °C
Boiling point
221 °C
logP
2.90Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)Environmental Hazard (GHS09)

Aggregated from 52 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P391, P501

Identifiers

CAS number
95-15-8
SMILES
c1ccc2sccc2c1
InChIKey
FCEHBMOGCRZNNI-UHFFFAOYSA-N
InChI
InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

Weigh it out

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

Names and synonyms

11 names
  • Benzo[b]thiophene
  • Benzothiofuran
  • 1-Thiaindene
  • Thianaphthene
  • Thionaphthene
  • 2,3-Benzothiophene
  • Benzothiophen
  • 1-Benzothiophene
  • Thianaphthen
  • NSC 47196
  • Benzo(B)thiophene

Work with Benzothiophene

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzo[1,2-B:4,5-B']dithiophene267-65-252 % similar Thieno(3,2-b)thiophene251-41-247 % similar 5-Methylbenzo[b]thiophene14315-14-144 % similar 6-Bromobenzo[b]thiophene17347-32-944 % similar Benzo(b)thiophen-5-amine20532-28-944 % similar 5-Chlorobenzo(b)thiophene20532-33-644 % similar 5-Bromobenzo[B]thiophene4923-87-944 % similar 7-Bromo-benzo[B]thiophene1423-61-642 % similar

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

Same formula

Ethynylsulfanylbenzene6228-98-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia