9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane

C7H11F2NS — CID 105438188

IUPAC9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane
SMILESFC1(F)C2CNCC1CSC2
InChIInChI=1S/C7H11F2NS/c8-7(9)5-1-10-2-6(7)4-11-3-5/h5-6,10H,1-4H2
InChIKeyPAWYUFCTTSEXKR-UHFFFAOYSA-N
MW179.23 g/mol
LogP1.20
Rot. Bonds

About 9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane

9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane (PubChem CID 105438188) has the molecular formula C7H11F2NS and a molecular weight of 179.23 g/mol. Its IUPAC name is 9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane
PubChem CID105438188
Molecular FormulaC7H11F2NS
Molecular Weight179.23 g/mol
Exact Mass179.06
IUPAC Name9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane
SMILESFC1(F)C2CNCC1CSC2
InChIInChI=1S/C7H11F2NS/c8-7(9)5-1-10-2-6(7)4-11-3-5/h5-6,10H,1-4H2
InChIKeyPAWYUFCTTSEXKR-UHFFFAOYSA-N
XLogP1.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane?
The IUPAC name of 9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane (CID 105438188) is 9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane?
The canonical SMILES for 9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane is FC1(F)C2CNCC1CSC2.
What is the InChIKey of 9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane?
The InChIKey is PAWYUFCTTSEXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NS/c8-7(9)5-1-10-2-6(7)4-11-3-5/h5-6,10H,1-4H2.
What are the key properties of 9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane?
9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane has a molecular weight of 179.23 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-3-thia-7-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 105438188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).