3-bromo-1-benzothiophene 1-oxide

C8H5BrOS — CID 5463323

IUPAC3-bromo-1-benzothiophene 1-oxide
SMILESO=S1C=C(Br)c2ccccc21
InChIInChI=1S/C8H5BrOS/c9-7-5-11(10)8-4-2-1-3-6(7)8/h1-5H
InChIKeyYTVZKVHWKLMFEG-UHFFFAOYSA-N
MW229.10 g/mol
LogP2.50
Rot. Bonds

About 3-bromo-1-benzothiophene 1-oxide

3-bromo-1-benzothiophene 1-oxide (PubChem CID 5463323) has the molecular formula C8H5BrOS and a molecular weight of 229.10 g/mol. Its IUPAC name is 3-bromo-1-benzothiophene 1-oxide.

Molecular Properties

Compound Name3-bromo-1-benzothiophene 1-oxide
PubChem CID5463323
Molecular FormulaC8H5BrOS
Molecular Weight229.10 g/mol
Exact Mass227.92
IUPAC Name3-bromo-1-benzothiophene 1-oxide
SMILESO=S1C=C(Br)c2ccccc21
InChIInChI=1S/C8H5BrOS/c9-7-5-11(10)8-4-2-1-3-6(7)8/h1-5H
InChIKeyYTVZKVHWKLMFEG-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-benzothiophene 1-oxide?
The IUPAC name of 3-bromo-1-benzothiophene 1-oxide (CID 5463323) is 3-bromo-1-benzothiophene 1-oxide.
What is the SMILES notation for 3-bromo-1-benzothiophene 1-oxide?
The canonical SMILES for 3-bromo-1-benzothiophene 1-oxide is O=S1C=C(Br)c2ccccc21.
What is the InChIKey of 3-bromo-1-benzothiophene 1-oxide?
The InChIKey is YTVZKVHWKLMFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrOS/c9-7-5-11(10)8-4-2-1-3-6(7)8/h1-5H.
What are the key properties of 3-bromo-1-benzothiophene 1-oxide?
3-bromo-1-benzothiophene 1-oxide has a molecular weight of 229.10 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-benzothiophene 1-oxide is sourced from PubChem (CID 5463323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).