2,7-diiodo-6-methoxy-1-benzothiophene

C9H6I2OS — CID 131215410

IUPAC2,7-diiodo-6-methoxy-1-benzothiophene
SMILESCOc1ccc2cc(I)sc2c1I
InChIInChI=1S/C9H6I2OS/c1-12-6-3-2-5-4-7(10)13-9(5)8(6)11/h2-4H,1H3
InChIKeyIECYQNZDZJZXCL-UHFFFAOYSA-N
MW416.02 g/mol
LogP4.12
Rot. Bonds1

About 2,7-diiodo-6-methoxy-1-benzothiophene

2,7-diiodo-6-methoxy-1-benzothiophene (PubChem CID 131215410) has the molecular formula C9H6I2OS and a molecular weight of 416.02 g/mol. Its IUPAC name is 2,7-diiodo-6-methoxy-1-benzothiophene.

Molecular Properties

Compound Name2,7-diiodo-6-methoxy-1-benzothiophene
PubChem CID131215410
Molecular FormulaC9H6I2OS
Molecular Weight416.02 g/mol
Exact Mass415.82
IUPAC Name2,7-diiodo-6-methoxy-1-benzothiophene
SMILESCOc1ccc2cc(I)sc2c1I
InChIInChI=1S/C9H6I2OS/c1-12-6-3-2-5-4-7(10)13-9(5)8(6)11/h2-4H,1H3
InChIKeyIECYQNZDZJZXCL-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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Frequently Asked Questions

What is the IUPAC name of 2,7-diiodo-6-methoxy-1-benzothiophene?
The IUPAC name of 2,7-diiodo-6-methoxy-1-benzothiophene (CID 131215410) is 2,7-diiodo-6-methoxy-1-benzothiophene.
What is the SMILES notation for 2,7-diiodo-6-methoxy-1-benzothiophene?
The canonical SMILES for 2,7-diiodo-6-methoxy-1-benzothiophene is COc1ccc2cc(I)sc2c1I.
What is the InChIKey of 2,7-diiodo-6-methoxy-1-benzothiophene?
The InChIKey is IECYQNZDZJZXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6I2OS/c1-12-6-3-2-5-4-7(10)13-9(5)8(6)11/h2-4H,1H3.
What are the key properties of 2,7-diiodo-6-methoxy-1-benzothiophene?
2,7-diiodo-6-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 2,7-diiodo-6-methoxy-1-benzothiophene is sourced from PubChem (CID 131215410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).