9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C9H13F3O3S — CID 171951296

IUPAC9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(C(F)(F)F)C2
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)8(13)4-6-2-1-3-7(5-8)16(6,14)15/h6-7,13H,1-5H2
InChIKeyVPZXCAIXVAGIOS-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.41
Rot. Bonds

About 9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol

9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171951296) has the molecular formula C9H13F3O3S and a molecular weight of 258.26 g/mol. Its IUPAC name is 9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171951296
Molecular FormulaC9H13F3O3S
Molecular Weight258.26 g/mol
Exact Mass258.05
IUPAC Name9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(C(F)(F)F)C2
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)8(13)4-6-2-1-3-7(5-8)16(6,14)15/h6-7,13H,1-5H2
InChIKeyVPZXCAIXVAGIOS-UHFFFAOYSA-N
XLogP1.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171951296) is 9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol is O=S1(=O)C2CCCC1CC(O)(C(F)(F)F)C2.
What is the InChIKey of 9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is VPZXCAIXVAGIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3S/c10-9(11,12)8(13)4-6-2-1-3-7(5-8)16(6,14)15/h6-7,13H,1-5H2.
What are the key properties of 9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 258.26 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioxo-3-(trifluoromethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171951296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).