4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile

C15H16FNOS — CID 171960782

IUPAC4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1ccc(F)cc1C1(O)CC2CCCC(C1)S2
InChIInChI=1S/C15H16FNOS/c16-11-5-4-10(9-17)14(6-11)15(18)7-12-2-1-3-13(8-15)19-12/h4-6,12-13,18H,1-3,7-8H2
InChIKeyLVWHUZKIPPEWSD-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.33
Rot. Bonds1

About 4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile

4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile (PubChem CID 171960782) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
PubChem CID171960782
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1ccc(F)cc1C1(O)CC2CCCC(C1)S2
InChIInChI=1S/C15H16FNOS/c16-11-5-4-10(9-17)14(6-11)15(18)7-12-2-1-3-13(8-15)19-12/h4-6,12-13,18H,1-3,7-8H2
InChIKeyLVWHUZKIPPEWSD-UHFFFAOYSA-N
XLogP3.33
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The IUPAC name of 4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile (CID 171960782) is 4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile.
What is the SMILES notation for 4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The canonical SMILES for 4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile is N#Cc1ccc(F)cc1C1(O)CC2CCCC(C1)S2.
What is the InChIKey of 4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The InChIKey is LVWHUZKIPPEWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c16-11-5-4-10(9-17)14(6-11)15(18)7-12-2-1-3-13(8-15)19-12/h4-6,12-13,18H,1-3,7-8H2.
What are the key properties of 4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile has a molecular weight of 277.36 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile is sourced from PubChem (CID 171960782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).