2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one

C10H5NO3S — CID 134876530

IUPAC2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one
SMILESO=C1C=CC2=NS(=O)(=O)c3cccc1c32
InChIInChI=1S/C10H5NO3S/c12-8-5-4-7-10-6(8)2-1-3-9(10)15(13,14)11-7/h1-5H
InChIKeyUOWCNDSUBZZXJC-UHFFFAOYSA-N
MW219.22 g/mol
LogP0.93
Rot. Bonds

About 2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one

2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one (PubChem CID 134876530) has the molecular formula C10H5NO3S and a molecular weight of 219.22 g/mol. Its IUPAC name is 2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one.

Molecular Properties

Compound Name2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one
PubChem CID134876530
Molecular FormulaC10H5NO3S
Molecular Weight219.22 g/mol
Exact Mass219.00
IUPAC Name2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one
SMILESO=C1C=CC2=NS(=O)(=O)c3cccc1c32
InChIInChI=1S/C10H5NO3S/c12-8-5-4-7-10-6(8)2-1-3-9(10)15(13,14)11-7/h1-5H
InChIKeyUOWCNDSUBZZXJC-UHFFFAOYSA-N
XLogP0.93
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
The IUPAC name of 2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one (CID 134876530) is 2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one.
What is the SMILES notation for 2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
The canonical SMILES for 2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one is O=C1C=CC2=NS(=O)(=O)c3cccc1c32.
What is the InChIKey of 2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
The InChIKey is UOWCNDSUBZZXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5NO3S/c12-8-5-4-7-10-6(8)2-1-3-9(10)15(13,14)11-7/h1-5H.
What are the key properties of 2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one?
2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one has a molecular weight of 219.22 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one is sourced from PubChem (CID 134876530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).