9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C14H13F5O2S — CID 171963922

IUPAC9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C14H13F5O2S/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)4-6-2-1-3-7(5-14)22(6)21/h6-7,20H,1-5H2
InChIKeyCBPBODFLMJWGKU-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.03
Rot. Bonds1

About 9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol

9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171963922) has the molecular formula C14H13F5O2S and a molecular weight of 340.31 g/mol. Its IUPAC name is 9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171963922
Molecular FormulaC14H13F5O2S
Molecular Weight340.31 g/mol
Exact Mass340.06
IUPAC Name9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C14H13F5O2S/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)4-6-2-1-3-7(5-14)22(6)21/h6-7,20H,1-5H2
InChIKeyCBPBODFLMJWGKU-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]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-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171963922) is 9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol is O=S1C2CCCC1CC(O)(c1c(F)c(F)c(F)c(F)c1F)C2.
What is the InChIKey of 9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is CBPBODFLMJWGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5O2S/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)4-6-2-1-3-7(5-14)22(6)21/h6-7,20H,1-5H2.
What are the key properties of 9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 340.31 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171963922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).