chempirical

Benzo[B]thiophen-2(3H)-one

C8H6OSCAS 496-31-1150.19 g/mol

Open in Covalent MOL file
OS
Sulfide

Properties

Molecular formula
C8H6OS
Molar mass
150.19 g/mol
Exact mass
150.0139 Da
Melting point
43–44 °C
Boiling point
260–264 °C (at 723 Torr)
logP
1.86Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
496-31-1
SMILES
O=C1Cc2ccccc2S1
InChIKey
ARTAFUJPRUWRJK-UHFFFAOYSA-N
InChI
InChI=1S/C8H6OS/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2

Weigh it out

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

Names and synonyms

5 names
  • Benzeneacetic acid, 2-mercapto-, γ-(thio lactone)
  • Thianaphthen-2-one
  • 2-Oxo-1-thiaindan
  • 2-Oxo-2,3-dihydrobenzo[b]thiophene
  • 2,3-Dihydro-1-benzothiophen-2-one

Work with Benzo[B]thiophen-2(3H)-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

Dibenzo[B,E]thiepin-11(6H)-one1531-77-743 % similar 1,2-Benzenediacetic acid7500-53-039 % similar Thioindigo522-75-836 % similar 2(3H)-Benzofuranone553-86-636 % similar 3-Isochromanone4385-35-735 % similar Dibenzosuberone1210-35-134 % similar 2-Bromophenylacetic acid18698-97-033 % similar (2-Chlorophenyl)acetic acid2444-36-232 % similar

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

Same formula

4-Hydroxybenzothiophene3610-02-4

Elsewhere

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