chempirical

Dibenzo[B,E]thiepin-11(6H)-one

C14H10OSCAS 1531-77-7226.29 g/mol

Open in Covalent MOL file
OS
KetoneSulfide

Properties

Molecular formula
C14H10OS
Molar mass
226.29 g/mol
Exact mass
226.0452 Da
Melting point
80–87 °C
Boiling point
162–165 °C (at 0.1 Torr)
logP
3.52Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
1531-77-7
SMILES
O=C1c2ccccc2CSc2ccccc21
InChIKey
JGJDEWXZEIHBNW-UHFFFAOYSA-N
InChI
InChI=1S/C14H10OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2

Weigh it out

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

Names and synonyms

4 names
  • Homothioxanthone
  • 6,11-Dihydro-11-oxodibenzo[b,e]thiepin
  • 6,11-Dihydrodibenzo[b,e]thiepin-11-one
  • 6,11-Dihydrodibenz[b,e]thiepin-11-one

Work with Dibenzo[B,E]thiepin-11(6H)-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

Dibenzosuberone1210-35-157 % similar Dibenz[B,E]oxepin-11(6H)-one4504-87-447 % similar Anthraquinone84-65-146 % similar Benzo[B]thiophen-2(3H)-one496-31-143 % similar Bianthrone434-85-542 % similar Fluorenone486-25-942 % similar Solvent yellow 16313676-91-041 % similar 2-[(Carboxymethyl)thio]benzoic acid135-13-739 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook