6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one

C8H12O2S — CID 57368475

IUPAC6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one
SMILESO=C1CCC2SC1CCC2O
InChIInChI=1S/C8H12O2S/c9-5-1-3-7-6(10)2-4-8(5)11-7/h5,7-9H,1-4H2
InChIKeyBWVJRSPDUSDPCA-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.97
Rot. Bonds

About 6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one

6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one (PubChem CID 57368475) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one.

Molecular Properties

Compound Name6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one
PubChem CID57368475
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one
SMILESO=C1CCC2SC1CCC2O
InChIInChI=1S/C8H12O2S/c9-5-1-3-7-6(10)2-4-8(5)11-7/h5,7-9H,1-4H2
InChIKeyBWVJRSPDUSDPCA-UHFFFAOYSA-N
XLogP0.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one?
The IUPAC name of 6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one (CID 57368475) is 6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one.
What is the SMILES notation for 6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one?
The canonical SMILES for 6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one is O=C1CCC2SC1CCC2O.
What is the InChIKey of 6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one?
The InChIKey is BWVJRSPDUSDPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c9-5-1-3-7-6(10)2-4-8(5)11-7/h5,7-9H,1-4H2.
What are the key properties of 6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one?
6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one has a molecular weight of 172.25 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-9-thiabicyclo[3.3.1]nonan-2-one is sourced from PubChem (CID 57368475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).