1-benzothiophene-2-carbaldehyde

C9H6OS — CID 736500

IUPAC1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2ccccc2s1
InChIInChI=1S/C9H6OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H
InChIKeyNXSVNPSWARVMAY-UHFFFAOYSA-N
MW162.21 g/mol
LogP2.71
Rot. Bonds1

About 1-benzothiophene-2-carbaldehyde

1-benzothiophene-2-carbaldehyde (PubChem CID 736500) has the molecular formula C9H6OS and a molecular weight of 162.21 g/mol. Its IUPAC name is 1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name1-benzothiophene-2-carbaldehyde
PubChem CID736500
Molecular FormulaC9H6OS
Molecular Weight162.21 g/mol
Exact Mass162.01
IUPAC Name1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2ccccc2s1
InChIInChI=1S/C9H6OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H
InChIKeyNXSVNPSWARVMAY-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 52.71
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 1-benzothiophene-2-carbaldehyde?
The IUPAC name of 1-benzothiophene-2-carbaldehyde (CID 736500) is 1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 1-benzothiophene-2-carbaldehyde is O=Cc1cc2ccccc2s1.
What is the InChIKey of 1-benzothiophene-2-carbaldehyde?
The InChIKey is NXSVNPSWARVMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H.
What are the key properties of 1-benzothiophene-2-carbaldehyde?
1-benzothiophene-2-carbaldehyde has a molecular weight of 162.21 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 736500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).