2-bromo-6,7-diiodo-1-benzothiophene

C8H3BrI2S — CID 131138066

IUPAC2-bromo-6,7-diiodo-1-benzothiophene
SMILESBrc1cc2ccc(I)c(I)c2s1
InChIInChI=1S/C8H3BrI2S/c9-6-3-4-1-2-5(10)7(11)8(4)12-6/h1-3H
InChIKeyQNOCNNYEKUVGEN-UHFFFAOYSA-N
MW464.89 g/mol
LogP4.87
Rot. Bonds

About 2-bromo-6,7-diiodo-1-benzothiophene

2-bromo-6,7-diiodo-1-benzothiophene (PubChem CID 131138066) has the molecular formula C8H3BrI2S and a molecular weight of 464.89 g/mol. Its IUPAC name is 2-bromo-6,7-diiodo-1-benzothiophene.

Molecular Properties

Compound Name2-bromo-6,7-diiodo-1-benzothiophene
PubChem CID131138066
Molecular FormulaC8H3BrI2S
Molecular Weight464.89 g/mol
Exact Mass463.72
IUPAC Name2-bromo-6,7-diiodo-1-benzothiophene
SMILESBrc1cc2ccc(I)c(I)c2s1
InChIInChI=1S/C8H3BrI2S/c9-6-3-4-1-2-5(10)7(11)8(4)12-6/h1-3H
InChIKeyQNOCNNYEKUVGEN-UHFFFAOYSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 54.87
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-6,7-diiodo-1-benzothiophene?
The IUPAC name of 2-bromo-6,7-diiodo-1-benzothiophene (CID 131138066) is 2-bromo-6,7-diiodo-1-benzothiophene.
What is the SMILES notation for 2-bromo-6,7-diiodo-1-benzothiophene?
The canonical SMILES for 2-bromo-6,7-diiodo-1-benzothiophene is Brc1cc2ccc(I)c(I)c2s1.
What is the InChIKey of 2-bromo-6,7-diiodo-1-benzothiophene?
The InChIKey is QNOCNNYEKUVGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrI2S/c9-6-3-4-1-2-5(10)7(11)8(4)12-6/h1-3H.
What are the key properties of 2-bromo-6,7-diiodo-1-benzothiophene?
2-bromo-6,7-diiodo-1-benzothiophene has a molecular weight of 464.89 g/mol, XLogP of 4.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6,7-diiodo-1-benzothiophene is sourced from PubChem (CID 131138066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).