4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde

C12H11NO2S — CID 84796188

IUPAC4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
SMILESO=Cc1ccc(N2C(=O)C3CC2CS3)cc1
InChIInChI=1S/C12H11NO2S/c14-6-8-1-3-9(4-2-8)13-10-5-11(12(13)15)16-7-10/h1-4,6,10-11H,5,7H2
InChIKeyNRKQCHQJJFPBQL-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.72
Rot. Bonds2

About 4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde

4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde (PubChem CID 84796188) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde.

Molecular Properties

Compound Name4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
PubChem CID84796188
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
SMILESO=Cc1ccc(N2C(=O)C3CC2CS3)cc1
InChIInChI=1S/C12H11NO2S/c14-6-8-1-3-9(4-2-8)13-10-5-11(12(13)15)16-7-10/h1-4,6,10-11H,5,7H2
InChIKeyNRKQCHQJJFPBQL-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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Related Compounds

2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
CID 84796190
5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one
CID 84800025
5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one
CID 84797057
4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)benzaldehyde
CID 84776215
4-(3,5-dimethylpiperidin-1-yl)benzaldehyde
CID 43200250
4-(2,5-dioxopyrrolidin-1-yl)benzaldehyde
CID 106913640
4-(thiazetidin-2-yl)benzaldehyde
CID 144621391
3-(2-oxo-6-thia-3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde
CID 84796186
4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde
CID 79189106
4-(4-oxopiperidin-1-yl)benzaldehyde
CID 12717443
4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
CID 84804065
4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
CID 84777224

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
The IUPAC name of 4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde (CID 84796188) is 4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde.
What is the SMILES notation for 4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
The canonical SMILES for 4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde is O=Cc1ccc(N2C(=O)C3CC2CS3)cc1.
What is the InChIKey of 4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
The InChIKey is NRKQCHQJJFPBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c14-6-8-1-3-9(4-2-8)13-10-5-11(12(13)15)16-7-10/h1-4,6,10-11H,5,7H2.
What are the key properties of 4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-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 4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde is sourced from PubChem (CID 84796188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).