(1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol

C8H12O3S — CID 98392682

IUPAC(1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol
SMILESO=S1(=O)[C@H]2C=CC[C@H]1[C@@H](O)CC2
InChIInChI=1S/C8H12O3S/c9-7-5-4-6-2-1-3-8(7)12(6,10)11/h1-2,6-9H,3-5H2/t6-,7-,8-/m0/s1
InChIKeyQIVNWKYDTXGSAN-FXQIFTODSA-N
MW188.25 g/mol
LogP0.25
Rot. Bonds

About (1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol

(1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol (PubChem CID 98392682) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol.

Molecular Properties

Compound Name(1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol
PubChem CID98392682
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol
SMILESO=S1(=O)[C@H]2C=CC[C@H]1[C@@H](O)CC2
InChIInChI=1S/C8H12O3S/c9-7-5-4-6-2-1-3-8(7)12(6,10)11/h1-2,6-9H,3-5H2/t6-,7-,8-/m0/s1
InChIKeyQIVNWKYDTXGSAN-FXQIFTODSA-N
XLogP0.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol with MolForge

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Related Compounds

9-Thiabicyclo[3.3.1]non-6-en-2-ol 9,9-dioxide
CID 296640
9-Thiabicyclo[3.3.1]non-6-en-2-ol
CID 296638
9-Thiabicyclo[3.3.1]non-2-ene, 6-methoxy-9,9-dioxide
CID 556740
9-Thiabicyclo[3.3.1]non-7-en-2-ol
CID 567384
Cyclohexene;1,1-dioxothian-4-ol;ethane
CID 166529079
(1S,2R,5S)-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-ol
CID 825357
(1R,2S,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol
CID 1201024
(1R,2S,5R)-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-ol
CID 1238818
(1R,2R,5R)-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-ol
CID 11878670
(1S,2S,5S)-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-ol
CID 16057692
(1R,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-ol
CID 92212795
(1S,2R,5R)-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-ol
CID 98392683

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol?
The IUPAC name of (1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol (CID 98392682) is (1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol.
What is the SMILES notation for (1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol?
The canonical SMILES for (1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol is O=S1(=O)[C@H]2C=CC[C@H]1[C@@H](O)CC2.
What is the InChIKey of (1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol?
The InChIKey is QIVNWKYDTXGSAN-FXQIFTODSA-N. The full InChI is InChI=1S/C8H12O3S/c9-7-5-4-6-2-1-3-8(7)12(6,10)11/h1-2,6-9H,3-5H2/t6-,7-,8-/m0/s1.
What are the key properties of (1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol?
(1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol has a molecular weight of 188.25 g/mol, XLogP of 0.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-6-en-2-ol is sourced from PubChem (CID 98392682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).