4-bromo-3-iodo-1-benzothiophene

C8H4BrIS — CID 102452522

IUPAC4-bromo-3-iodo-1-benzothiophene
SMILESBrc1cccc2scc(I)c12
InChIInChI=1S/C8H4BrIS/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-4H
InChIKeyLKFQSJYSJXWREB-UHFFFAOYSA-N
MW339.00 g/mol
LogP4.27
Rot. Bonds

About 4-bromo-3-iodo-1-benzothiophene

4-bromo-3-iodo-1-benzothiophene (PubChem CID 102452522) has the molecular formula C8H4BrIS and a molecular weight of 339.00 g/mol. Its IUPAC name is 4-bromo-3-iodo-1-benzothiophene.

Molecular Properties

Compound Name4-bromo-3-iodo-1-benzothiophene
PubChem CID102452522
Molecular FormulaC8H4BrIS
Molecular Weight339.00 g/mol
Exact Mass337.83
IUPAC Name4-bromo-3-iodo-1-benzothiophene
SMILESBrc1cccc2scc(I)c12
InChIInChI=1S/C8H4BrIS/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-4H
InChIKeyLKFQSJYSJXWREB-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.00
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-iodo-1-benzothiophen-4-ol
CID 130901172
4-bromo-3-(fluoromethyl)-1-benzothiophene
CID 84704838
3-iodo-1-benzothiophene-4-carbonitrile
CID 176569113
3-(4-bromo-1-benzothiophen-3-yl)propan-1-amine
CID 117119292
4-bromo-3-iodo-1-benzothiophene-5-carbonitrile
CID 131096826
3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117194851
3-bromo-4-(bromomethyl)-5-iodo-1-benzothiophene
CID 130821086
3,4-dibromo-2-methyl-1-benzothiophene
CID 131074757
3-bromo-7-iodo-1-benzothiophene
CID 119083473
3-iodothieno[3,2-b]pyridine
CID 13220429
6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene
CID 130786017
5-ethyl-4-fluoro-3-iodo-1-benzothiophene
CID 130870716

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-iodo-1-benzothiophene?
The IUPAC name of 4-bromo-3-iodo-1-benzothiophene (CID 102452522) is 4-bromo-3-iodo-1-benzothiophene.
What is the SMILES notation for 4-bromo-3-iodo-1-benzothiophene?
The canonical SMILES for 4-bromo-3-iodo-1-benzothiophene is Brc1cccc2scc(I)c12.
What is the InChIKey of 4-bromo-3-iodo-1-benzothiophene?
The InChIKey is LKFQSJYSJXWREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrIS/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-4H.
What are the key properties of 4-bromo-3-iodo-1-benzothiophene?
4-bromo-3-iodo-1-benzothiophene has a molecular weight of 339.00 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-iodo-1-benzothiophene is sourced from PubChem (CID 102452522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).