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

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

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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 2-Indanone615-13-443 % similar 1,2-Benzenediacetic acid7500-53-039 % similar Thioindigo522-75-836 % similar 2-Tetralone530-93-836 % similar 2(3H)-Benzofuranone553-86-636 % similar 5,6,8,9-Tetrahydro-7H-benzo(7)annulen-7-one37949-03-435 % similar 1,2-Indandione16214-27-035 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Hydroxybenzothiophene3610-02-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook