4-(3-bromophenyl)dibenzothiophene

C18H11BrS — CID 59866480

IUPAC4-(3-bromophenyl)dibenzothiophene
SMILESBrc1cccc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C18H11BrS/c19-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)20-18(14)16/h1-11H
InChIKeyJVHWZEWMZMHZFN-UHFFFAOYSA-N
MW339.26 g/mol
LogP6.48
Rot. Bonds1

About 4-(3-bromophenyl)dibenzothiophene

4-(3-bromophenyl)dibenzothiophene (PubChem CID 59866480) has the molecular formula C18H11BrS and a molecular weight of 339.26 g/mol. Its IUPAC name is 4-(3-bromophenyl)dibenzothiophene.

Molecular Properties

Compound Name4-(3-bromophenyl)dibenzothiophene
PubChem CID59866480
Molecular FormulaC18H11BrS
Molecular Weight339.26 g/mol
Exact Mass337.98
IUPAC Name4-(3-bromophenyl)dibenzothiophene
SMILESBrc1cccc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C18H11BrS/c19-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)20-18(14)16/h1-11H
InChIKeyJVHWZEWMZMHZFN-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.26
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(3-bromophenyl)dibenzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)dibenzothiophene?
The IUPAC name of 4-(3-bromophenyl)dibenzothiophene (CID 59866480) is 4-(3-bromophenyl)dibenzothiophene.
What is the SMILES notation for 4-(3-bromophenyl)dibenzothiophene?
The canonical SMILES for 4-(3-bromophenyl)dibenzothiophene is Brc1cccc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 4-(3-bromophenyl)dibenzothiophene?
The InChIKey is JVHWZEWMZMHZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrS/c19-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)20-18(14)16/h1-11H.
What are the key properties of 4-(3-bromophenyl)dibenzothiophene?
4-(3-bromophenyl)dibenzothiophene has a molecular weight of 339.26 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)dibenzothiophene is sourced from PubChem (CID 59866480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).