9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C8H14O3S — CID 171951267

IUPAC9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)C2
InChIInChI=1S/C8H14O3S/c9-6-4-7-2-1-3-8(5-6)12(7,10)11/h6-9H,1-5H2
InChIKeyMGCTYCXTMDLLHT-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.48
Rot. Bonds

About 9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171951267) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171951267
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)C2
InChIInChI=1S/C8H14O3S/c9-6-4-7-2-1-3-8(5-6)12(7,10)11/h6-9H,1-5H2
InChIKeyMGCTYCXTMDLLHT-UHFFFAOYSA-N
XLogP0.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171951267) is 9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is O=S1(=O)C2CCCC1CC(O)C2.
What is the InChIKey of 9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is MGCTYCXTMDLLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c9-6-4-7-2-1-3-8(5-6)12(7,10)11/h6-9H,1-5H2.
What are the key properties of 9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 190.26 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171951267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).