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

C15H15F2NO2S — CID 171954104

IUPAC2,5-difluoro-4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1cc(F)c(C2(O)CC3CCCC(C2)S3=O)cc1F
InChIInChI=1S/C15H15F2NO2S/c16-13-5-12(14(17)4-9(13)8-18)15(19)6-10-2-1-3-11(7-15)21(10)20/h4-5,10-11,19H,1-3,6-7H2
InChIKeyAQAICYFLYHOJGD-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.49
Rot. Bonds1

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

2,5-difluoro-4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile (PubChem CID 171954104) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is 2,5-difluoro-4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
PubChem CID171954104
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Name2,5-difluoro-4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1cc(F)c(C2(O)CC3CCCC(C2)S3=O)cc1F
InChIInChI=1S/C15H15F2NO2S/c16-13-5-12(14(17)4-9(13)8-18)15(19)6-10-2-1-3-11(7-15)21(10)20/h4-5,10-11,19H,1-3,6-7H2
InChIKeyAQAICYFLYHOJGD-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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Related Compounds

4,5-Difluoro-2-(3-hydroxy-8-oxo-8lambda4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 171954045
4,5-Difluoro-2-(3-hydroxy-8,8-dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 171954046
4,5-Difluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171954053
4,5-Difluoro-2-(3-hydroxy-9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171954054
4,5-Difluoro-2-(3-hydroxy-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171954055
2,6-Difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 171954069
2,6-Difluoro-4-(3-hydroxy-8-oxo-8lambda4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 171954070
2,6-Difluoro-4-(3-hydroxy-8,8-dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 171954071
2,6-Difluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171954078
2,6-Difluoro-4-(3-hydroxy-9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171954079
2,6-Difluoro-4-(3-hydroxy-9,9-dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171954080
2,5-Difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 171954094

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The IUPAC name of 2,5-difluoro-4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile (CID 171954104) is 2,5-difluoro-4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The canonical SMILES for 2,5-difluoro-4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile is N#Cc1cc(F)c(C2(O)CC3CCCC(C2)S3=O)cc1F.
What is the InChIKey of 2,5-difluoro-4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The InChIKey is AQAICYFLYHOJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c16-13-5-12(14(17)4-9(13)8-18)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 2,5-difluoro-4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
2,5-difluoro-4-(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 2,5-difluoro-4-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile is sourced from PubChem (CID 171954104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).