2-[4-fluoro-3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile

C16H18FNO2S — CID 171954204

IUPAC2-[4-fluoro-3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(F)c(C2(O)CC3CCCC(C2)S3=O)c1
InChIInChI=1S/C16H18FNO2S/c17-15-5-4-11(6-7-18)8-14(15)16(19)9-12-2-1-3-13(10-16)21(12)20/h4-5,8,12-13,19H,1-3,6,9-10H2
InChIKeyYLXCVRHXNVOBMR-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.54
Rot. Bonds2

About 2-[4-fluoro-3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile

2-[4-fluoro-3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile (PubChem CID 171954204) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[4-fluoro-3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-fluoro-3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
PubChem CID171954204
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name2-[4-fluoro-3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(F)c(C2(O)CC3CCCC(C2)S3=O)c1
InChIInChI=1S/C16H18FNO2S/c17-15-5-4-11(6-7-18)8-14(15)16(19)9-12-2-1-3-13(10-16)21(12)20/h4-5,8,12-13,19H,1-3,6,9-10H2
InChIKeyYLXCVRHXNVOBMR-UHFFFAOYSA-N
XLogP2.54
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.54
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-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-fluoro-3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile (CID 171954204) is 2-[4-fluoro-3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-fluoro-3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-fluoro-3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile is N#CCc1ccc(F)c(C2(O)CC3CCCC(C2)S3=O)c1.
What is the InChIKey of 2-[4-fluoro-3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
The InChIKey is YLXCVRHXNVOBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c17-15-5-4-11(6-7-18)8-14(15)16(19)9-12-2-1-3-13(10-16)21(12)20/h4-5,8,12-13,19H,1-3,6,9-10H2.
What are the key properties of 2-[4-fluoro-3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
2-[4-fluoro-3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile has a molecular weight of 307.39 g/mol, XLogP of 2.54, 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-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile is sourced from PubChem (CID 171954204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).