3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde

C13H15NOS — CID 84796363

IUPAC3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde
SMILESO=Cc1cccc(CN2CC3CC2CS3)c1
InChIInChI=1S/C13H15NOS/c15-8-11-3-1-2-10(4-11)6-14-7-13-5-12(14)9-16-13/h1-4,8,12-13H,5-7,9H2
InChIKeyQJIPTOYLVGAXAR-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.19
Rot. Bonds3

About 3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde

3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde (PubChem CID 84796363) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde
PubChem CID84796363
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde
SMILESO=Cc1cccc(CN2CC3CC2CS3)c1
InChIInChI=1S/C13H15NOS/c15-8-11-3-1-2-10(4-11)6-14-7-13-5-12(14)9-16-13/h1-4,8,12-13H,5-7,9H2
InChIKeyQJIPTOYLVGAXAR-UHFFFAOYSA-N
XLogP2.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.19
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-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde?
The IUPAC name of 3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde (CID 84796363) is 3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde.
What is the SMILES notation for 3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde?
The canonical SMILES for 3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde is O=Cc1cccc(CN2CC3CC2CS3)c1.
What is the InChIKey of 3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde?
The InChIKey is QJIPTOYLVGAXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c15-8-11-3-1-2-10(4-11)6-14-7-13-5-12(14)9-16-13/h1-4,8,12-13H,5-7,9H2.
What are the key properties of 3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde?
3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde has a molecular weight of 233.34 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde is sourced from PubChem (CID 84796363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).