9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol

C10H9NO3S — CID 58194710

IUPAC9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol
SMILESO=S1(=O)C=C(O)N2CCc3cccc1c32
InChIInChI=1S/C10H9NO3S/c12-9-6-15(13,14)8-3-1-2-7-4-5-11(9)10(7)8/h1-3,6,12H,4-5H2
InChIKeyXQXBMSNTQULIBQ-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.19
Rot. Bonds

About 9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol

9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol (PubChem CID 58194710) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol.

Molecular Properties

Compound Name9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol
PubChem CID58194710
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol
SMILESO=S1(=O)C=C(O)N2CCc3cccc1c32
InChIInChI=1S/C10H9NO3S/c12-9-6-15(13,14)8-3-1-2-7-4-5-11(9)10(7)8/h1-3,6,12H,4-5H2
InChIKeyXQXBMSNTQULIBQ-UHFFFAOYSA-N
XLogP1.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol?
The IUPAC name of 9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol (CID 58194710) is 9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol.
What is the SMILES notation for 9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol?
The canonical SMILES for 9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol is O=S1(=O)C=C(O)N2CCc3cccc1c32.
What is the InChIKey of 9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol?
The InChIKey is XQXBMSNTQULIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c12-9-6-15(13,14)8-3-1-2-7-4-5-11(9)10(7)8/h1-3,6,12H,4-5H2.
What are the key properties of 9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol?
9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol has a molecular weight of 223.25 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-11-ol is sourced from PubChem (CID 58194710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).