9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol

C8H14O2S — CID 171937020

IUPAC9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol
SMILESO=S1C2CCC(O)CC1CC2
InChIInChI=1S/C8H14O2S/c9-6-1-2-7-3-4-8(5-6)11(7)10/h6-9H,1-5H2
InChIKeyFQEQKUZBGQTJAS-UHFFFAOYSA-N
MW174.26 g/mol
LogP0.81
Rot. Bonds

About 9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol

9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol (PubChem CID 171937020) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol.

Molecular Properties

Compound Name9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol
PubChem CID171937020
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol
SMILESO=S1C2CCC(O)CC1CC2
InChIInChI=1S/C8H14O2S/c9-6-1-2-7-3-4-8(5-6)11(7)10/h6-9H,1-5H2
InChIKeyFQEQKUZBGQTJAS-UHFFFAOYSA-N
XLogP0.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol?
The IUPAC name of 9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol (CID 171937020) is 9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol.
What is the SMILES notation for 9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol?
The canonical SMILES for 9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol is O=S1C2CCC(O)CC1CC2.
What is the InChIKey of 9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol?
The InChIKey is FQEQKUZBGQTJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c9-6-1-2-7-3-4-8(5-6)11(7)10/h6-9H,1-5H2.
What are the key properties of 9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol?
9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol has a molecular weight of 174.26 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-9λ4-thiabicyclo[4.2.1]nonan-3-ol is sourced from PubChem (CID 171937020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).