2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde

C10H6O2S — CID 5272215

IUPAC2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1csc2ccccc12
InChIInChI=1S/C10H6O2S/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-6H
InChIKeyOWMWBPPIUPLELF-UHFFFAOYSA-N
MW190.22 g/mol
LogP2.28
Rot. Bonds2

About 2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde

2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde (PubChem CID 5272215) has the molecular formula C10H6O2S and a molecular weight of 190.22 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde
PubChem CID5272215
Molecular FormulaC10H6O2S
Molecular Weight190.22 g/mol
Exact Mass190.01
IUPAC Name2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1csc2ccccc12
InChIInChI=1S/C10H6O2S/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-6H
InChIKeyOWMWBPPIUPLELF-UHFFFAOYSA-N
XLogP2.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde (CID 5272215) is 2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde is O=CC(=O)c1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde?
The InChIKey is OWMWBPPIUPLELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O2S/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-6H.
What are the key properties of 2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde?
2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde has a molecular weight of 190.22 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 5272215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).