2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile

C15H15F2NO3S — CID 171954080

IUPAC2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1c(F)cc(C2(O)CC3CCCC(C2)S3(=O)=O)cc1F
InChIInChI=1S/C15H15F2NO3S/c16-13-4-9(5-14(17)12(13)8-18)15(19)6-10-2-1-3-11(7-15)22(10,20)21/h4-5,10-11,19H,1-3,6-7H2
InChIKeyHPSRRHDFEZNXLS-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.15
Rot. Bonds1

About 2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile

2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile (PubChem CID 171954080) has the molecular formula C15H15F2NO3S and a molecular weight of 327.35 g/mol. Its IUPAC name is 2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
PubChem CID171954080
Molecular FormulaC15H15F2NO3S
Molecular Weight327.35 g/mol
Exact Mass327.07
IUPAC Name2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1c(F)cc(C2(O)CC3CCCC(C2)S3(=O)=O)cc1F
InChIInChI=1S/C15H15F2NO3S/c16-13-4-9(5-14(17)12(13)8-18)15(19)6-10-2-1-3-11(7-15)22(10,20)21/h4-5,10-11,19H,1-3,6-7H2
InChIKeyHPSRRHDFEZNXLS-UHFFFAOYSA-N
XLogP2.15
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The IUPAC name of 2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile (CID 171954080) is 2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The canonical SMILES for 2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile is N#Cc1c(F)cc(C2(O)CC3CCCC(C2)S3(=O)=O)cc1F.
What is the InChIKey of 2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The InChIKey is HPSRRHDFEZNXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO3S/c16-13-4-9(5-14(17)12(13)8-18)15(19)6-10-2-1-3-11(7-15)22(10,20)21/h4-5,10-11,19H,1-3,6-7H2.
What are the key properties of 2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile has a molecular weight of 327.35 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile is sourced from PubChem (CID 171954080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).