4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile

C15H15F2NO2S — CID 171954054

IUPAC4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1cc(F)c(F)cc1C1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C15H15F2NO2S/c16-13-4-9(8-18)12(5-14(13)17)15(19)6-10-2-1-3-11(7-15)21(10)20/h4-5,10-11,19H,1-3,6-7H2
InChIKeyMJRIYJWLRHLTBN-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.49
Rot. Bonds1

About 4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile

4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile (PubChem CID 171954054) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is 4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile.

Molecular Properties

Compound Name4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
PubChem CID171954054
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Name4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1cc(F)c(F)cc1C1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C15H15F2NO2S/c16-13-4-9(8-18)12(5-14(13)17)15(19)6-10-2-1-3-11(7-15)21(10)20/h4-5,10-11,19H,1-3,6-7H2
InChIKeyMJRIYJWLRHLTBN-UHFFFAOYSA-N
XLogP2.49
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The IUPAC name of 4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile (CID 171954054) is 4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile.
What is the SMILES notation for 4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The canonical SMILES for 4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile is N#Cc1cc(F)c(F)cc1C1(O)CC2CCCC(C1)S2=O.
What is the InChIKey of 4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The InChIKey is MJRIYJWLRHLTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c16-13-4-9(8-18)12(5-14(13)17)15(19)6-10-2-1-3-11(7-15)21(10)20/h4-5,10-11,19H,1-3,6-7H2.
What are the key properties of 4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile has a molecular weight of 311.35 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile is sourced from PubChem (CID 171954054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).