5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde

C11H13NO2S — CID 130646195

IUPAC5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde
SMILESO=Cc1ccc(CN2CC3CC2CS3)o1
InChIInChI=1S/C11H13NO2S/c13-6-10-2-1-9(14-10)4-12-5-11-3-8(12)7-15-11/h1-2,6,8,11H,3-5,7H2
InChIKeyGYHQWTGIDYHNSP-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.78
Rot. Bonds3

About 5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde

5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde (PubChem CID 130646195) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde
PubChem CID130646195
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde
SMILESO=Cc1ccc(CN2CC3CC2CS3)o1
InChIInChI=1S/C11H13NO2S/c13-6-10-2-1-9(14-10)4-12-5-11-3-8(12)7-15-11/h1-2,6,8,11H,3-5,7H2
InChIKeyGYHQWTGIDYHNSP-UHFFFAOYSA-N
XLogP1.78
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde?
The IUPAC name of 5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde (CID 130646195) is 5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde?
The canonical SMILES for 5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde is O=Cc1ccc(CN2CC3CC2CS3)o1.
What is the InChIKey of 5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde?
The InChIKey is GYHQWTGIDYHNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c13-6-10-2-1-9(14-10)4-12-5-11-3-8(12)7-15-11/h1-2,6,8,11H,3-5,7H2.
What are the key properties of 5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde?
5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde has a molecular weight of 223.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-thia-5-azabicyclo[2.2.1]heptan-5-ylmethyl)furan-2-carbaldehyde is sourced from PubChem (CID 130646195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).