4-(bromomethyl)-6,7-diiodo-1-benzothiophene

C9H5BrI2S — CID 131169476

IUPAC4-(bromomethyl)-6,7-diiodo-1-benzothiophene
SMILESBrCc1cc(I)c(I)c2sccc12
InChIInChI=1S/C9H5BrI2S/c10-4-5-3-7(11)8(12)9-6(5)1-2-13-9/h1-3H,4H2
InChIKeyWKPKUMAXTMEOAH-UHFFFAOYSA-N
MW478.92 g/mol
LogP5.01
Rot. Bonds1

About 4-(bromomethyl)-6,7-diiodo-1-benzothiophene

4-(bromomethyl)-6,7-diiodo-1-benzothiophene (PubChem CID 131169476) has the molecular formula C9H5BrI2S and a molecular weight of 478.92 g/mol. Its IUPAC name is 4-(bromomethyl)-6,7-diiodo-1-benzothiophene.

Molecular Properties

Compound Name4-(bromomethyl)-6,7-diiodo-1-benzothiophene
PubChem CID131169476
Molecular FormulaC9H5BrI2S
Molecular Weight478.92 g/mol
Exact Mass477.74
IUPAC Name4-(bromomethyl)-6,7-diiodo-1-benzothiophene
SMILESBrCc1cc(I)c(I)c2sccc12
InChIInChI=1S/C9H5BrI2S/c10-4-5-3-7(11)8(12)9-6(5)1-2-13-9/h1-3H,4H2
InChIKeyWKPKUMAXTMEOAH-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.92
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol
CID 130792426
4-(bromomethyl)-6-chloro-1-benzothiophen-7-ol
CID 130839795
7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130969703
4-(bromomethyl)-7-fluoro-6-methylsulfanyl-1-benzothiophene
CID 130884289
6-(bromomethyl)-4-(hydroxymethyl)-1-benzothiophen-7-ol
CID 131053577
5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol
CID 130956690
[6-(chloromethyl)-7-iodo-1-benzothiophen-4-yl]methanol
CID 131014412
5-fluoro-4,7-diiodo-1-benzothiophene
CID 130788097
6-fluoro-4,7-diiodo-1-benzothiophene
CID 130883078
6-(bromomethyl)-5-ethyl-4-iodo-1-benzothiophene
CID 130955965
6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde
CID 131014331
6-(chloromethyl)-4-iodo-7-methyl-1-benzothiophene
CID 131218792

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-6,7-diiodo-1-benzothiophene?
The IUPAC name of 4-(bromomethyl)-6,7-diiodo-1-benzothiophene (CID 131169476) is 4-(bromomethyl)-6,7-diiodo-1-benzothiophene.
What is the SMILES notation for 4-(bromomethyl)-6,7-diiodo-1-benzothiophene?
The canonical SMILES for 4-(bromomethyl)-6,7-diiodo-1-benzothiophene is BrCc1cc(I)c(I)c2sccc12.
What is the InChIKey of 4-(bromomethyl)-6,7-diiodo-1-benzothiophene?
The InChIKey is WKPKUMAXTMEOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrI2S/c10-4-5-3-7(11)8(12)9-6(5)1-2-13-9/h1-3H,4H2.
What are the key properties of 4-(bromomethyl)-6,7-diiodo-1-benzothiophene?
4-(bromomethyl)-6,7-diiodo-1-benzothiophene has a molecular weight of 478.92 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-6,7-diiodo-1-benzothiophene is sourced from PubChem (CID 131169476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).