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

C12H11NO2S — CID 84796190

IUPAC2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
SMILESO=Cc1ccccc1N1C(=O)C2CC1CS2
InChIInChI=1S/C12H11NO2S/c14-6-8-3-1-2-4-10(8)13-9-5-11(12(13)15)16-7-9/h1-4,6,9,11H,5,7H2
InChIKeyFKCFOYMZMKXLDT-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.72
Rot. Bonds2

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

2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde (PubChem CID 84796190) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde.

Molecular Properties

Compound Name2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
PubChem CID84796190
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
SMILESO=Cc1ccccc1N1C(=O)C2CC1CS2
InChIInChI=1S/C12H11NO2S/c14-6-8-3-1-2-4-10(8)13-9-5-11(12(13)15)16-7-9/h1-4,6,9,11H,5,7H2
InChIKeyFKCFOYMZMKXLDT-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

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-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
CID 84796188
2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde
CID 84784689
2-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)benzaldehyde
CID 84776217
5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one
CID 84766326
2-(3-hydroxyazetidin-1-yl)benzaldehyde
CID 130858337
2-(3-methylsulfanylazetidin-1-yl)benzaldehyde
CID 167494752
2-(2-azabicyclo[4.1.0]heptan-2-yl)benzaldehyde
CID 117045336
5-(2-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 84777238
2-[2-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84794621
5-(2-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 84777810

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
The IUPAC name of 2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde (CID 84796190) is 2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde.
What is the SMILES notation for 2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
The canonical SMILES for 2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde is O=Cc1ccccc1N1C(=O)C2CC1CS2.
What is the InChIKey of 2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
The InChIKey is FKCFOYMZMKXLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c14-6-8-3-1-2-4-10(8)13-9-5-11(12(13)15)16-7-9/h1-4,6,9,11H,5,7H2.
What are the key properties of 2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
2-(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 2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde is sourced from PubChem (CID 84796190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).