3,7-diiodo-1-benzothiophene-5-carbaldehyde

C9H4I2OS — CID 131119245

IUPAC3,7-diiodo-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1cc(I)c2scc(I)c2c1
InChIInChI=1S/C9H4I2OS/c10-7-2-5(3-12)1-6-8(11)4-13-9(6)7/h1-4H
InChIKeyYZRKDPYPZUWBQL-UHFFFAOYSA-N
MW414.01 g/mol
LogP3.92
Rot. Bonds1

About 3,7-diiodo-1-benzothiophene-5-carbaldehyde

3,7-diiodo-1-benzothiophene-5-carbaldehyde (PubChem CID 131119245) has the molecular formula C9H4I2OS and a molecular weight of 414.01 g/mol. Its IUPAC name is 3,7-diiodo-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name3,7-diiodo-1-benzothiophene-5-carbaldehyde
PubChem CID131119245
Molecular FormulaC9H4I2OS
Molecular Weight414.01 g/mol
Exact Mass413.81
IUPAC Name3,7-diiodo-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1cc(I)c2scc(I)c2c1
InChIInChI=1S/C9H4I2OS/c10-7-2-5(3-12)1-6-8(11)4-13-9(6)7/h1-4H
InChIKeyYZRKDPYPZUWBQL-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.01
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-diiodo-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 3,7-diiodo-1-benzothiophene-5-carbaldehyde (CID 131119245) is 3,7-diiodo-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 3,7-diiodo-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 3,7-diiodo-1-benzothiophene-5-carbaldehyde is O=Cc1cc(I)c2scc(I)c2c1.
What is the InChIKey of 3,7-diiodo-1-benzothiophene-5-carbaldehyde?
The InChIKey is YZRKDPYPZUWBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4I2OS/c10-7-2-5(3-12)1-6-8(11)4-13-9(6)7/h1-4H.
What are the key properties of 3,7-diiodo-1-benzothiophene-5-carbaldehyde?
3,7-diiodo-1-benzothiophene-5-carbaldehyde has a molecular weight of 414.01 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diiodo-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 131119245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).