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

C16H18FNO2S — CID 171954154

IUPAC2-[4-fluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(F)cc1C1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C16H18FNO2S/c17-12-5-4-11(6-7-18)15(8-12)16(19)9-13-2-1-3-14(10-16)21(13)20/h4-5,8,13-14,19H,1-3,6,9-10H2
InChIKeyFXMFBEHKPFGFDP-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.54
Rot. Bonds2

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

2-[4-fluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile (PubChem CID 171954154) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[4-fluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-fluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
PubChem CID171954154
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name2-[4-fluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(F)cc1C1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C16H18FNO2S/c17-12-5-4-11(6-7-18)15(8-12)16(19)9-13-2-1-3-14(10-16)21(13)20/h4-5,8,13-14,19H,1-3,6,9-10H2
InChIKeyFXMFBEHKPFGFDP-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

Analyze 2-[4-fluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile 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 2-[4-fluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-fluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile (CID 171954154) is 2-[4-fluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-fluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-fluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile is N#CCc1ccc(F)cc1C1(O)CC2CCCC(C1)S2=O.
What is the InChIKey of 2-[4-fluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
The InChIKey is FXMFBEHKPFGFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c17-12-5-4-11(6-7-18)15(8-12)16(19)9-13-2-1-3-14(10-16)21(13)20/h4-5,8,13-14,19H,1-3,6,9-10H2.
What are the key properties of 2-[4-fluoro-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
2-[4-fluoro-2-(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-2-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile is sourced from PubChem (CID 171954154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).