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

C9H6I2OS — CID 130866328

IUPAC3,7-diiodo-5-methoxy-1-benzothiophene
SMILESCOc1cc(I)c2scc(I)c2c1
InChIInChI=1S/C9H6I2OS/c1-12-5-2-6-8(11)4-13-9(6)7(10)3-5/h2-4H,1H3
InChIKeyLLLTXPULEWYENZ-UHFFFAOYSA-N
MW416.02 g/mol
LogP4.12
Rot. Bonds1

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

3,7-diiodo-5-methoxy-1-benzothiophene (PubChem CID 130866328) has the molecular formula C9H6I2OS and a molecular weight of 416.02 g/mol. Its IUPAC name is 3,7-diiodo-5-methoxy-1-benzothiophene.

Molecular Properties

Compound Name3,7-diiodo-5-methoxy-1-benzothiophene
PubChem CID130866328
Molecular FormulaC9H6I2OS
Molecular Weight416.02 g/mol
Exact Mass415.82
IUPAC Name3,7-diiodo-5-methoxy-1-benzothiophene
SMILESCOc1cc(I)c2scc(I)c2c1
InChIInChI=1S/C9H6I2OS/c1-12-5-2-6-8(11)4-13-9(6)7(10)3-5/h2-4H,1H3
InChIKeyLLLTXPULEWYENZ-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.02
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,7-diiodo-1-benzothiophene-5-carbaldehyde
CID 131119245
3-iodo-5,7-dimethyl-1-benzothiophene
CID 131053740
6-bromo-3-iodo-7-methoxy-1-benzothiophene
CID 130805844
5-methoxy-7-sulfanyl-1-benzothiophen-3-ol
CID 131196100
5-bromo-3-iodo-6-methoxy-1-benzothiophene
CID 130884034
7-fluoro-3-iodo-6-methoxy-1-benzothiophene
CID 130792106
5-fluoro-3-iodo-6-methoxy-1-benzothiophene
CID 131169453
7-(hydroxymethyl)-5-methoxy-1-benzothiophen-3-ol
CID 131001186
5,7-diethyl-3-iodo-1-benzothiophene
CID 131076013
3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde
CID 130900333
3-iodo-5-methoxy-1-benzothiophene-6-thiol
CID 130788340
6,9-dimethoxyphenanthro[9,10-b]thiophene
CID 89375674

Frequently Asked Questions

What is the IUPAC name of 3,7-diiodo-5-methoxy-1-benzothiophene?
The IUPAC name of 3,7-diiodo-5-methoxy-1-benzothiophene (CID 130866328) is 3,7-diiodo-5-methoxy-1-benzothiophene.
What is the SMILES notation for 3,7-diiodo-5-methoxy-1-benzothiophene?
The canonical SMILES for 3,7-diiodo-5-methoxy-1-benzothiophene is COc1cc(I)c2scc(I)c2c1.
What is the InChIKey of 3,7-diiodo-5-methoxy-1-benzothiophene?
The InChIKey is LLLTXPULEWYENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6I2OS/c1-12-5-2-6-8(11)4-13-9(6)7(10)3-5/h2-4H,1H3.
What are the key properties of 3,7-diiodo-5-methoxy-1-benzothiophene?
3,7-diiodo-5-methoxy-1-benzothiophene has a molecular weight of 416.02 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diiodo-5-methoxy-1-benzothiophene is sourced from PubChem (CID 130866328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).