2,3,5-triiodo-1-benzothiophene

C8H3I3S — CID 130941786

IUPAC2,3,5-triiodo-1-benzothiophene
SMILESIc1ccc2sc(I)c(I)c2c1
InChIInChI=1S/C8H3I3S/c9-4-1-2-6-5(3-4)7(10)8(11)12-6/h1-3H
InChIKeyWBKOLKXDNRYYTJ-UHFFFAOYSA-N
MW511.89 g/mol
LogP4.72
Rot. Bonds

About 2,3,5-triiodo-1-benzothiophene

2,3,5-triiodo-1-benzothiophene (PubChem CID 130941786) has the molecular formula C8H3I3S and a molecular weight of 511.89 g/mol. Its IUPAC name is 2,3,5-triiodo-1-benzothiophene.

Molecular Properties

Compound Name2,3,5-triiodo-1-benzothiophene
PubChem CID130941786
Molecular FormulaC8H3I3S
Molecular Weight511.89 g/mol
Exact Mass511.71
IUPAC Name2,3,5-triiodo-1-benzothiophene
SMILESIc1ccc2sc(I)c(I)c2c1
InChIInChI=1S/C8H3I3S/c9-4-1-2-6-5(3-4)7(10)8(11)12-6/h1-3H
InChIKeyWBKOLKXDNRYYTJ-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.89
LogP ≤ 54.72
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 2,3,5-triiodo-1-benzothiophene?
The IUPAC name of 2,3,5-triiodo-1-benzothiophene (CID 130941786) is 2,3,5-triiodo-1-benzothiophene.
What is the SMILES notation for 2,3,5-triiodo-1-benzothiophene?
The canonical SMILES for 2,3,5-triiodo-1-benzothiophene is Ic1ccc2sc(I)c(I)c2c1.
What is the InChIKey of 2,3,5-triiodo-1-benzothiophene?
The InChIKey is WBKOLKXDNRYYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3I3S/c9-4-1-2-6-5(3-4)7(10)8(11)12-6/h1-3H.
What are the key properties of 2,3,5-triiodo-1-benzothiophene?
2,3,5-triiodo-1-benzothiophene has a molecular weight of 511.89 g/mol, XLogP of 4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-triiodo-1-benzothiophene is sourced from PubChem (CID 130941786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).