9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C9H13F3O2S — CID 171951295

IUPAC9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(C(F)(F)F)C2
InChIInChI=1S/C9H13F3O2S/c10-9(11,12)8(13)4-6-2-1-3-7(5-8)15(6)14/h6-7,13H,1-5H2
InChIKeyVTXMZNWVJDBQLV-UHFFFAOYSA-N
MW242.26 g/mol
LogP1.74
Rot. Bonds

About 9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol

9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171951295) has the molecular formula C9H13F3O2S and a molecular weight of 242.26 g/mol. Its IUPAC name is 9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171951295
Molecular FormulaC9H13F3O2S
Molecular Weight242.26 g/mol
Exact Mass242.06
IUPAC Name9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(C(F)(F)F)C2
InChIInChI=1S/C9H13F3O2S/c10-9(11,12)8(13)4-6-2-1-3-7(5-8)15(6)14/h6-7,13H,1-5H2
InChIKeyVTXMZNWVJDBQLV-UHFFFAOYSA-N
XLogP1.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171951295) is 9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol is O=S1C2CCCC1CC(O)(C(F)(F)F)C2.
What is the InChIKey of 9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is VTXMZNWVJDBQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2S/c10-9(11,12)8(13)4-6-2-1-3-7(5-8)15(6)14/h6-7,13H,1-5H2.
What are the key properties of 9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 242.26 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-3-(trifluoromethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171951295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).