4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile

C14H13F2NO2S — CID 171954045

IUPAC4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile
SMILESN#Cc1cc(F)c(F)cc1C1(O)CC2CCC(C1)S2=O
InChIInChI=1S/C14H13F2NO2S/c15-12-3-8(7-17)11(4-13(12)16)14(18)5-9-1-2-10(6-14)20(9)19/h3-4,9-10,18H,1-2,5-6H2
InChIKeyIZBRROKZAVALCO-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.10
Rot. Bonds1

About 4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile

4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile (PubChem CID 171954045) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is 4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile.

Molecular Properties

Compound Name4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile
PubChem CID171954045
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile
SMILESN#Cc1cc(F)c(F)cc1C1(O)CC2CCC(C1)S2=O
InChIInChI=1S/C14H13F2NO2S/c15-12-3-8(7-17)11(4-13(12)16)14(18)5-9-1-2-10(6-14)20(9)19/h3-4,9-10,18H,1-2,5-6H2
InChIKeyIZBRROKZAVALCO-UHFFFAOYSA-N
XLogP2.10
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile 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 4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile?
The IUPAC name of 4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile (CID 171954045) is 4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile.
What is the SMILES notation for 4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile?
The canonical SMILES for 4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile is N#Cc1cc(F)c(F)cc1C1(O)CC2CCC(C1)S2=O.
What is the InChIKey of 4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile?
The InChIKey is IZBRROKZAVALCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c15-12-3-8(7-17)11(4-13(12)16)14(18)5-9-1-2-10(6-14)20(9)19/h3-4,9-10,18H,1-2,5-6H2.
What are the key properties of 4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile?
4,5-difluoro-2-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile has a molecular weight of 297.33 g/mol, XLogP of 2.10, 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-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)benzonitrile is sourced from PubChem (CID 171954045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).