3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol

C13H15F2NOS — CID 171957806

IUPAC3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2ccc(F)nc2F)CC2CCCC(C1)S2
InChIInChI=1S/C13H15F2NOS/c14-11-5-4-10(12(15)16-11)13(17)6-8-2-1-3-9(7-13)18-8/h4-5,8-9,17H,1-3,6-7H2
InChIKeySKAVHFTZSSNRSB-UHFFFAOYSA-N
MW271.33 g/mol
LogP3.00
Rot. Bonds1

About 3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol

3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171957806) has the molecular formula C13H15F2NOS and a molecular weight of 271.33 g/mol. Its IUPAC name is 3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171957806
Molecular FormulaC13H15F2NOS
Molecular Weight271.33 g/mol
Exact Mass271.08
IUPAC Name3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2ccc(F)nc2F)CC2CCCC(C1)S2
InChIInChI=1S/C13H15F2NOS/c14-11-5-4-10(12(15)16-11)13(17)6-8-2-1-3-9(7-13)18-8/h4-5,8-9,17H,1-3,6-7H2
InChIKeySKAVHFTZSSNRSB-UHFFFAOYSA-N
XLogP3.00
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-(2,6-difluoro-3-pyridinyl)-9-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 3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171957806) is 3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol is OC1(c2ccc(F)nc2F)CC2CCCC(C1)S2.
What is the InChIKey of 3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is SKAVHFTZSSNRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NOS/c14-11-5-4-10(12(15)16-11)13(17)6-8-2-1-3-9(7-13)18-8/h4-5,8-9,17H,1-3,6-7H2.
What are the key properties of 3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 271.33 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171957806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).