9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol

C9H13F3O3S — CID 171936973

IUPAC9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol
SMILESO=S1(=O)C2CCC1CC(C(F)(F)F)C(O)C2
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)7-3-5-1-2-6(4-8(7)13)16(5,14)15/h5-8,13H,1-4H2
InChIKeyCIIDAKFIZGUUSC-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.27
Rot. Bonds

About 9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol

9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol (PubChem CID 171936973) has the molecular formula C9H13F3O3S and a molecular weight of 258.26 g/mol. Its IUPAC name is 9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol.

Molecular Properties

Compound Name9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol
PubChem CID171936973
Molecular FormulaC9H13F3O3S
Molecular Weight258.26 g/mol
Exact Mass258.05
IUPAC Name9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol
SMILESO=S1(=O)C2CCC1CC(C(F)(F)F)C(O)C2
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)7-3-5-1-2-6(4-8(7)13)16(5,14)15/h5-8,13H,1-4H2
InChIKeyCIIDAKFIZGUUSC-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol?
The IUPAC name of 9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol (CID 171936973) is 9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol.
What is the SMILES notation for 9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol?
The canonical SMILES for 9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol is O=S1(=O)C2CCC1CC(C(F)(F)F)C(O)C2.
What is the InChIKey of 9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol?
The InChIKey is CIIDAKFIZGUUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3S/c10-9(11,12)7-3-5-1-2-6(4-8(7)13)16(5,14)15/h5-8,13H,1-4H2.
What are the key properties of 9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol?
9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol has a molecular weight of 258.26 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioxo-4-(trifluoromethyl)-9λ6-thiabicyclo[4.2.1]nonan-3-ol is sourced from PubChem (CID 171936973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).