3,5-dibromo-7-iodo-1-benzothiophene

C8H3Br2IS — CID 131053401

IUPAC3,5-dibromo-7-iodo-1-benzothiophene
SMILESBrc1cc(I)c2scc(Br)c2c1
InChIInChI=1S/C8H3Br2IS/c9-4-1-5-6(10)3-12-8(5)7(11)2-4/h1-3H
InChIKeyNDMWUVSIHCYVST-UHFFFAOYSA-N
MW417.89 g/mol
LogP5.03
Rot. Bonds

About 3,5-dibromo-7-iodo-1-benzothiophene

3,5-dibromo-7-iodo-1-benzothiophene (PubChem CID 131053401) has the molecular formula C8H3Br2IS and a molecular weight of 417.89 g/mol. Its IUPAC name is 3,5-dibromo-7-iodo-1-benzothiophene.

Molecular Properties

Compound Name3,5-dibromo-7-iodo-1-benzothiophene
PubChem CID131053401
Molecular FormulaC8H3Br2IS
Molecular Weight417.89 g/mol
Exact Mass415.74
IUPAC Name3,5-dibromo-7-iodo-1-benzothiophene
SMILESBrc1cc(I)c2scc(Br)c2c1
InChIInChI=1S/C8H3Br2IS/c9-4-1-5-6(10)3-12-8(5)7(11)2-4/h1-3H
InChIKeyNDMWUVSIHCYVST-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 55.03
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 3,5-dibromo-7-iodo-1-benzothiophene?
The IUPAC name of 3,5-dibromo-7-iodo-1-benzothiophene (CID 131053401) is 3,5-dibromo-7-iodo-1-benzothiophene.
What is the SMILES notation for 3,5-dibromo-7-iodo-1-benzothiophene?
The canonical SMILES for 3,5-dibromo-7-iodo-1-benzothiophene is Brc1cc(I)c2scc(Br)c2c1.
What is the InChIKey of 3,5-dibromo-7-iodo-1-benzothiophene?
The InChIKey is NDMWUVSIHCYVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Br2IS/c9-4-1-5-6(10)3-12-8(5)7(11)2-4/h1-3H.
What are the key properties of 3,5-dibromo-7-iodo-1-benzothiophene?
3,5-dibromo-7-iodo-1-benzothiophene has a molecular weight of 417.89 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-7-iodo-1-benzothiophene is sourced from PubChem (CID 131053401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).