2,8-dibromodibenzothiophene

C12H6Br2S — CID 631120

IUPAC2,8-dibromodibenzothiophene
SMILESBrc1ccc2sc3ccc(Br)cc3c2c1
InChIInChI=1S/C12H6Br2S/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6H
InChIKeyWNEXSUAHKVAPFK-UHFFFAOYSA-N
MW342.06 g/mol
LogP5.58
Rot. Bonds

About 2,8-dibromodibenzothiophene

2,8-dibromodibenzothiophene (PubChem CID 631120) has the molecular formula C12H6Br2S and a molecular weight of 342.06 g/mol. Its IUPAC name is 2,8-dibromodibenzothiophene.

Molecular Properties

Compound Name2,8-dibromodibenzothiophene
PubChem CID631120
Molecular FormulaC12H6Br2S
Molecular Weight342.06 g/mol
Exact Mass339.86
IUPAC Name2,8-dibromodibenzothiophene
SMILESBrc1ccc2sc3ccc(Br)cc3c2c1
InChIInChI=1S/C12H6Br2S/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6H
InChIKeyWNEXSUAHKVAPFK-UHFFFAOYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.06
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,8-dibromodibenzothiophene?
The IUPAC name of 2,8-dibromodibenzothiophene (CID 631120) is 2,8-dibromodibenzothiophene.
What is the SMILES notation for 2,8-dibromodibenzothiophene?
The canonical SMILES for 2,8-dibromodibenzothiophene is Brc1ccc2sc3ccc(Br)cc3c2c1.
What is the InChIKey of 2,8-dibromodibenzothiophene?
The InChIKey is WNEXSUAHKVAPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2S/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6H.
What are the key properties of 2,8-dibromodibenzothiophene?
2,8-dibromodibenzothiophene has a molecular weight of 342.06 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dibromodibenzothiophene is sourced from PubChem (CID 631120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).