3-bromo-1-benzothiophene-2-carbaldehyde

C9H5BrOS — CID 12506014

IUPAC3-bromo-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2ccccc2c1Br
InChIInChI=1S/C9H5BrOS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-5H
InChIKeyGQUZXULTSUGIRF-UHFFFAOYSA-N
MW241.11 g/mol
LogP3.48
Rot. Bonds1

About 3-bromo-1-benzothiophene-2-carbaldehyde

3-bromo-1-benzothiophene-2-carbaldehyde (PubChem CID 12506014) has the molecular formula C9H5BrOS and a molecular weight of 241.11 g/mol. Its IUPAC name is 3-bromo-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-bromo-1-benzothiophene-2-carbaldehyde
PubChem CID12506014
Molecular FormulaC9H5BrOS
Molecular Weight241.11 g/mol
Exact Mass239.92
IUPAC Name3-bromo-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2ccccc2c1Br
InChIInChI=1S/C9H5BrOS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-5H
InChIKeyGQUZXULTSUGIRF-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.11
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-bromo-1-benzothiophene-2-carbaldehyde (CID 12506014) is 3-bromo-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-bromo-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-bromo-1-benzothiophene-2-carbaldehyde is O=Cc1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-1-benzothiophene-2-carbaldehyde?
The InChIKey is GQUZXULTSUGIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrOS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-5H.
What are the key properties of 3-bromo-1-benzothiophene-2-carbaldehyde?
3-bromo-1-benzothiophene-2-carbaldehyde has a molecular weight of 241.11 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 12506014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).