2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile

C15H16FNO2S — CID 171954195

IUPAC2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(F)c(C2(O)CC3CCC(C2)S3=O)c1
InChIInChI=1S/C15H16FNO2S/c16-14-4-1-10(5-6-17)7-13(14)15(18)8-11-2-3-12(9-15)20(11)19/h1,4,7,11-12,18H,2-3,5,8-9H2
InChIKeyFRHLOJGNIAYQAT-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.15
Rot. Bonds2

About 2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile

2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile (PubChem CID 171954195) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
PubChem CID171954195
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(F)c(C2(O)CC3CCC(C2)S3=O)c1
InChIInChI=1S/C15H16FNO2S/c16-14-4-1-10(5-6-17)7-13(14)15(18)8-11-2-3-12(9-15)20(11)19/h1,4,7,11-12,18H,2-3,5,8-9H2
InChIKeyFRHLOJGNIAYQAT-UHFFFAOYSA-N
XLogP2.15
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile (CID 171954195) is 2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile is N#CCc1ccc(F)c(C2(O)CC3CCC(C2)S3=O)c1.
What is the InChIKey of 2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
The InChIKey is FRHLOJGNIAYQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c16-14-4-1-10(5-6-17)7-13(14)15(18)8-11-2-3-12(9-15)20(11)19/h1,4,7,11-12,18H,2-3,5,8-9H2.
What are the key properties of 2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile has a molecular weight of 293.36 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(3-hydroxy-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile is sourced from PubChem (CID 171954195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).