3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde

C12H11NO2S — CID 84796186

IUPAC3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde
SMILESO=Cc1cccc(N2CC3CC(S3)C2=O)c1
InChIInChI=1S/C12H11NO2S/c14-7-8-2-1-3-9(4-8)13-6-10-5-11(16-10)12(13)15/h1-4,7,10-11H,5-6H2
InChIKeyVWQWTDWRKUQCHW-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.72
Rot. Bonds2

About 3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde

3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde (PubChem CID 84796186) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde.

Molecular Properties

Compound Name3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde
PubChem CID84796186
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde
SMILESO=Cc1cccc(N2CC3CC(S3)C2=O)c1
InChIInChI=1S/C12H11NO2S/c14-7-8-2-1-3-9(4-8)13-6-10-5-11(16-10)12(13)15/h1-4,7,10-11H,5-6H2
InChIKeyVWQWTDWRKUQCHW-UHFFFAOYSA-N
XLogP1.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde?
The IUPAC name of 3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde (CID 84796186) is 3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde.
What is the SMILES notation for 3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde?
The canonical SMILES for 3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde is O=Cc1cccc(N2CC3CC(S3)C2=O)c1.
What is the InChIKey of 3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde?
The InChIKey is VWQWTDWRKUQCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c14-7-8-2-1-3-9(4-8)13-6-10-5-11(16-10)12(13)15/h1-4,7,10-11H,5-6H2.
What are the key properties of 3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde?
3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde has a molecular weight of 233.29 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde is sourced from PubChem (CID 84796186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).