4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione

C8H9NO4S — CID 12570924

IUPAC4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
SMILESO=C1NC(=O)C2C3CS(=O)(=O)CC3C12
InChIInChI=1S/C8H9NO4S/c10-7-5-3-1-14(12,13)2-4(3)6(5)8(11)9-7/h3-6H,1-2H2,(H,9,10,11)
InChIKeyVKADSJHOPGIVBW-UHFFFAOYSA-N
MW215.23 g/mol
LogP-1.45
Rot. Bonds

About 4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione

4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione (PubChem CID 12570924) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione.

Molecular Properties

Compound Name4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
PubChem CID12570924
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
SMILESO=C1NC(=O)C2C3CS(=O)(=O)CC3C12
InChIInChI=1S/C8H9NO4S/c10-7-5-3-1-14(12,13)2-4(3)6(5)8(11)9-7/h3-6H,1-2H2,(H,9,10,11)
InChIKeyVKADSJHOPGIVBW-UHFFFAOYSA-N
XLogP-1.45
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The IUPAC name of 4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione (CID 12570924) is 4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione.
What is the SMILES notation for 4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The canonical SMILES for 4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione is O=C1NC(=O)C2C3CS(=O)(=O)CC3C12.
What is the InChIKey of 4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The InChIKey is VKADSJHOPGIVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c10-7-5-3-1-14(12,13)2-4(3)6(5)8(11)9-7/h3-6H,1-2H2,(H,9,10,11).
What are the key properties of 4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione has a molecular weight of 215.23 g/mol, XLogP of -1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione is sourced from PubChem (CID 12570924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).