2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane

C8H14O2S — CID 140841121

IUPAC2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane
SMILES[2H]OC1CCC2SC1CCC2O[2H]
InChIInChI=1S/C8H14O2S/c9-5-1-3-7-6(10)2-4-8(5)11-7/h5-10H,1-4H2/i9D,10D
InChIKeyYWPNTOFLNJJRGE-QDRJLNDYSA-N
MW176.28 g/mol
LogP0.77
Rot. Bonds2

About 2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane

2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane (PubChem CID 140841121) has the molecular formula C8H14O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane
PubChem CID140841121
Molecular FormulaC8H14O2S
Molecular Weight176.28 g/mol
Exact Mass176.08
IUPAC Name2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane
SMILES[2H]OC1CCC2SC1CCC2O[2H]
InChIInChI=1S/C8H14O2S/c9-5-1-3-7-6(10)2-4-8(5)11-7/h5-10H,1-4H2/i9D,10D
InChIKeyYWPNTOFLNJJRGE-QDRJLNDYSA-N
XLogP0.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9-Thiabicyclo[3.3.1]nonane-2,6-diol
CID 329425
3E-Hydroxy-9-thiabicyclo[3.3.1]nonane
CID 594008
9-Thiabicyclo[3.3.1]nonan-2-ol 9,9-dioxide
CID 24209210
(1S,5R)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 12439578
(1S,2S,5R)-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]nonan-2-ol
CID 21678142
(1S,2R,5R)-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]nonan-2-ol
CID 21678143
(1S,2S,5S,6R)-9-thiabicyclo[3.3.1]nonane-2,6-diol
CID 92146091
(1S,2R,5S,6R)-9-thiabicyclo[3.3.1]nonane-2,6-diol
CID 92271007
(1R,2S,5S)-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]nonan-2-ol
CID 93982292
(1R,2R,5S)-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]nonan-2-ol
CID 93982293
(1R,2R,5R)-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]nonan-2-ol
CID 98158959
(1R,2S,5R)-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]nonan-2-ol
CID 98158960

Frequently Asked Questions

What is the IUPAC name of 2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane?
The IUPAC name of 2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane (CID 140841121) is 2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane.
What is the SMILES notation for 2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane?
The canonical SMILES for 2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane is [2H]OC1CCC2SC1CCC2O[2H].
What is the InChIKey of 2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane?
The InChIKey is YWPNTOFLNJJRGE-QDRJLNDYSA-N. The full InChI is InChI=1S/C8H14O2S/c9-5-1-3-7-6(10)2-4-8(5)11-7/h5-10H,1-4H2/i9D,10D.
What are the key properties of 2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane?
2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane has a molecular weight of 176.28 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dideuteriooxy-9-thiabicyclo[3.3.1]nonane is sourced from PubChem (CID 140841121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).