(1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol

C8H14O3S — CID 99952895

IUPAC(1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol
SMILESO=S1(=O)[C@H]2CCC[C@H]1[C@@H](O)CC2
InChIInChI=1S/C8H14O3S/c9-7-5-4-6-2-1-3-8(7)12(6,10)11/h6-9H,1-5H2/t6-,7-,8-/m0/s1
InChIKeyUJHKHCFLDHUSLW-FXQIFTODSA-N
MW190.26 g/mol
LogP0.48
Rot. Bonds

About (1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol

(1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol (PubChem CID 99952895) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol.

Molecular Properties

Compound Name(1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol
PubChem CID99952895
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol
SMILESO=S1(=O)[C@H]2CCC[C@H]1[C@@H](O)CC2
InChIInChI=1S/C8H14O3S/c9-7-5-4-6-2-1-3-8(7)12(6,10)11/h6-9H,1-5H2/t6-,7-,8-/m0/s1
InChIKeyUJHKHCFLDHUSLW-FXQIFTODSA-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 (1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol?
The IUPAC name of (1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol (CID 99952895) is (1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol.
What is the SMILES notation for (1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol?
The canonical SMILES for (1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol is O=S1(=O)[C@H]2CCC[C@H]1[C@@H](O)CC2.
What is the InChIKey of (1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol?
The InChIKey is UJHKHCFLDHUSLW-FXQIFTODSA-N. The full InChI is InChI=1S/C8H14O3S/c9-7-5-4-6-2-1-3-8(7)12(6,10)11/h6-9H,1-5H2/t6-,7-,8-/m0/s1.
What are the key properties of (1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol?
(1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-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 (1S,2S,5S)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-2-ol is sourced from PubChem (CID 99952895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).