2-bromo-8-iododibenzothiophene

C12H6BrIS — CID 90306270

IUPAC2-bromo-8-iododibenzothiophene
SMILESBrc1ccc2sc3ccc(I)cc3c2c1
InChIInChI=1S/C12H6BrIS/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6H
InChIKeyHMECZSLDNCAHAV-UHFFFAOYSA-N
MW389.06 g/mol
LogP5.42
Rot. Bonds

About 2-bromo-8-iododibenzothiophene

2-bromo-8-iododibenzothiophene (PubChem CID 90306270) has the molecular formula C12H6BrIS and a molecular weight of 389.06 g/mol. Its IUPAC name is 2-bromo-8-iododibenzothiophene.

Molecular Properties

Compound Name2-bromo-8-iododibenzothiophene
PubChem CID90306270
Molecular FormulaC12H6BrIS
Molecular Weight389.06 g/mol
Exact Mass387.84
IUPAC Name2-bromo-8-iododibenzothiophene
SMILESBrc1ccc2sc3ccc(I)cc3c2c1
InChIInChI=1S/C12H6BrIS/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6H
InChIKeyHMECZSLDNCAHAV-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.06
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-iododibenzothiophene?
The IUPAC name of 2-bromo-8-iododibenzothiophene (CID 90306270) is 2-bromo-8-iododibenzothiophene.
What is the SMILES notation for 2-bromo-8-iododibenzothiophene?
The canonical SMILES for 2-bromo-8-iododibenzothiophene is Brc1ccc2sc3ccc(I)cc3c2c1.
What is the InChIKey of 2-bromo-8-iododibenzothiophene?
The InChIKey is HMECZSLDNCAHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrIS/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-bromo-8-iododibenzothiophene?
2-bromo-8-iododibenzothiophene has a molecular weight of 389.06 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-iododibenzothiophene is sourced from PubChem (CID 90306270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).