1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone

C13H15NO3S — CID 122273217

IUPAC1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C13H15NO3S/c15-13(6-10-4-2-1-3-5-10)14-8-12-7-11(14)9-18(12,16)17/h1-5,11-12H,6-9H2
InChIKeySMFKVHIOEQYDDC-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.63
Rot. Bonds2

About 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone

1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone (PubChem CID 122273217) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone
PubChem CID122273217
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C13H15NO3S/c15-13(6-10-4-2-1-3-5-10)14-8-12-7-11(14)9-18(12,16)17/h1-5,11-12H,6-9H2
InChIKeySMFKVHIOEQYDDC-UHFFFAOYSA-N
XLogP0.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone?
The IUPAC name of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone (CID 122273217) is 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone.
What is the SMILES notation for 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone?
The canonical SMILES for 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone is O=C(Cc1ccccc1)N1CC2CC1CS2(=O)=O.
What is the InChIKey of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone?
The InChIKey is SMFKVHIOEQYDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-13(6-10-4-2-1-3-5-10)14-8-12-7-11(14)9-18(12,16)17/h1-5,11-12H,6-9H2.
What are the key properties of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone?
1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone has a molecular weight of 265.33 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone is sourced from PubChem (CID 122273217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).