7-bromo-5-iodo-3-methoxy-1-benzothiophene

C9H6BrIOS — CID 130926576

IUPAC7-bromo-5-iodo-3-methoxy-1-benzothiophene
SMILESCOc1csc2c(Br)cc(I)cc12
InChIInChI=1S/C9H6BrIOS/c1-12-8-4-13-9-6(8)2-5(11)3-7(9)10/h2-4H,1H3
InChIKeySZYMENAEPSFGGK-UHFFFAOYSA-N
MW369.02 g/mol
LogP4.28
Rot. Bonds1

About 7-bromo-5-iodo-3-methoxy-1-benzothiophene

7-bromo-5-iodo-3-methoxy-1-benzothiophene (PubChem CID 130926576) has the molecular formula C9H6BrIOS and a molecular weight of 369.02 g/mol. Its IUPAC name is 7-bromo-5-iodo-3-methoxy-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-5-iodo-3-methoxy-1-benzothiophene
PubChem CID130926576
Molecular FormulaC9H6BrIOS
Molecular Weight369.02 g/mol
Exact Mass367.84
IUPAC Name7-bromo-5-iodo-3-methoxy-1-benzothiophene
SMILESCOc1csc2c(Br)cc(I)cc12
InChIInChI=1S/C9H6BrIOS/c1-12-8-4-13-9-6(8)2-5(11)3-7(9)10/h2-4H,1H3
InChIKeySZYMENAEPSFGGK-UHFFFAOYSA-N
XLogP4.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.02
LogP ≤ 54.28
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 7-bromo-5-iodo-3-methoxy-1-benzothiophene?
The IUPAC name of 7-bromo-5-iodo-3-methoxy-1-benzothiophene (CID 130926576) is 7-bromo-5-iodo-3-methoxy-1-benzothiophene.
What is the SMILES notation for 7-bromo-5-iodo-3-methoxy-1-benzothiophene?
The canonical SMILES for 7-bromo-5-iodo-3-methoxy-1-benzothiophene is COc1csc2c(Br)cc(I)cc12.
What is the InChIKey of 7-bromo-5-iodo-3-methoxy-1-benzothiophene?
The InChIKey is SZYMENAEPSFGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrIOS/c1-12-8-4-13-9-6(8)2-5(11)3-7(9)10/h2-4H,1H3.
What are the key properties of 7-bromo-5-iodo-3-methoxy-1-benzothiophene?
7-bromo-5-iodo-3-methoxy-1-benzothiophene has a molecular weight of 369.02 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-iodo-3-methoxy-1-benzothiophene is sourced from PubChem (CID 130926576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).