1,3-dibromo-8-iododibenzothiophene

C12H5Br2IS — CID 129179057

IUPAC1,3-dibromo-8-iododibenzothiophene
SMILESBrc1cc(Br)c2c(c1)sc1ccc(I)cc12
InChIInChI=1S/C12H5Br2IS/c13-6-3-9(14)12-8-5-7(15)1-2-10(8)16-11(12)4-6/h1-5H
InChIKeyBBYXYFCNXZCTHX-UHFFFAOYSA-N
MW467.95 g/mol
LogP6.18
Rot. Bonds

About 1,3-dibromo-8-iododibenzothiophene

1,3-dibromo-8-iododibenzothiophene (PubChem CID 129179057) has the molecular formula C12H5Br2IS and a molecular weight of 467.95 g/mol. Its IUPAC name is 1,3-dibromo-8-iododibenzothiophene.

Molecular Properties

Compound Name1,3-dibromo-8-iododibenzothiophene
PubChem CID129179057
Molecular FormulaC12H5Br2IS
Molecular Weight467.95 g/mol
Exact Mass465.75
IUPAC Name1,3-dibromo-8-iododibenzothiophene
SMILESBrc1cc(Br)c2c(c1)sc1ccc(I)cc12
InChIInChI=1S/C12H5Br2IS/c13-6-3-9(14)12-8-5-7(15)1-2-10(8)16-11(12)4-6/h1-5H
InChIKeyBBYXYFCNXZCTHX-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 56.18
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 1,3-dibromo-8-iododibenzothiophene?
The IUPAC name of 1,3-dibromo-8-iododibenzothiophene (CID 129179057) is 1,3-dibromo-8-iododibenzothiophene.
What is the SMILES notation for 1,3-dibromo-8-iododibenzothiophene?
The canonical SMILES for 1,3-dibromo-8-iododibenzothiophene is Brc1cc(Br)c2c(c1)sc1ccc(I)cc12.
What is the InChIKey of 1,3-dibromo-8-iododibenzothiophene?
The InChIKey is BBYXYFCNXZCTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Br2IS/c13-6-3-9(14)12-8-5-7(15)1-2-10(8)16-11(12)4-6/h1-5H.
What are the key properties of 1,3-dibromo-8-iododibenzothiophene?
1,3-dibromo-8-iododibenzothiophene has a molecular weight of 467.95 g/mol, XLogP of 6.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-8-iododibenzothiophene is sourced from PubChem (CID 129179057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).