4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde

C12H13NO3S — CID 84804065

IUPAC4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
SMILESO=Cc1ccc(N2CC3CC2CS3(=O)=O)cc1
InChIInChI=1S/C12H13NO3S/c14-7-9-1-3-10(4-2-9)13-6-12-5-11(13)8-17(12,15)16/h1-4,7,11-12H,5-6,8H2
InChIKeyDPOHZDCGTSPLHN-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.87
Rot. Bonds2

About 4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde

4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde (PubChem CID 84804065) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde.

Molecular Properties

Compound Name4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
PubChem CID84804065
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
SMILESO=Cc1ccc(N2CC3CC2CS3(=O)=O)cc1
InChIInChI=1S/C12H13NO3S/c14-7-9-1-3-10(4-2-9)13-6-12-5-11(13)8-17(12,15)16/h1-4,7,11-12H,5-6,8H2
InChIKeyDPOHZDCGTSPLHN-UHFFFAOYSA-N
XLogP0.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.87
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 4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
The IUPAC name of 4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde (CID 84804065) is 4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde.
What is the SMILES notation for 4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
The canonical SMILES for 4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde is O=Cc1ccc(N2CC3CC2CS3(=O)=O)cc1.
What is the InChIKey of 4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
The InChIKey is DPOHZDCGTSPLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-7-9-1-3-10(4-2-9)13-6-12-5-11(13)8-17(12,15)16/h1-4,7,11-12H,5-6,8H2.
What are the key properties of 4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde has a molecular weight of 251.31 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde is sourced from PubChem (CID 84804065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).