9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

C9H8N2O3S — CID 14024589

IUPAC9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
SMILESO=C1NS(=O)(=O)c2cccc3c2N1CC3
InChIInChI=1S/C9H8N2O3S/c12-9-10-15(13,14)7-3-1-2-6-4-5-11(9)8(6)7/h1-3H,4-5H2,(H,10,12)
InChIKeyMIKKSTQXSZURNV-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.46
Rot. Bonds

About 9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (PubChem CID 14024589) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.

Molecular Properties

Compound Name9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
PubChem CID14024589
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
SMILESO=C1NS(=O)(=O)c2cccc3c2N1CC3
InChIInChI=1S/C9H8N2O3S/c12-9-10-15(13,14)7-3-1-2-6-4-5-11(9)8(6)7/h1-3H,4-5H2,(H,10,12)
InChIKeyMIKKSTQXSZURNV-UHFFFAOYSA-N
XLogP0.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one 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 9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The IUPAC name of 9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (CID 14024589) is 9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.
What is the SMILES notation for 9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The canonical SMILES for 9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is O=C1NS(=O)(=O)c2cccc3c2N1CC3.
What is the InChIKey of 9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The InChIKey is MIKKSTQXSZURNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c12-9-10-15(13,14)7-3-1-2-6-4-5-11(9)8(6)7/h1-3H,4-5H2,(H,10,12).
What are the key properties of 9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one has a molecular weight of 224.24 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioxo-9lambda6-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is sourced from PubChem (CID 14024589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).