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

C16H18FNOS — CID 171954303

IUPAC5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1CC1(O)CC2CCCC(C1)S2
InChIInChI=1S/C16H18FNOS/c17-13-5-4-11(12(6-13)10-18)7-16(19)8-14-2-1-3-15(9-16)20-14/h4-6,14-15,19H,1-3,7-9H2
InChIKeyMONOLHUFROIRPJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.42
Rot. Bonds2

About 5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile

5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile (PubChem CID 171954303) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is 5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile
PubChem CID171954303
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1CC1(O)CC2CCCC(C1)S2
InChIInChI=1S/C16H18FNOS/c17-13-5-4-11(12(6-13)10-18)7-16(19)8-14-2-1-3-15(9-16)20-14/h4-6,14-15,19H,1-3,7-9H2
InChIKeyMONOLHUFROIRPJ-UHFFFAOYSA-N
XLogP3.42
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile (CID 171954303) is 5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile is N#Cc1cc(F)ccc1CC1(O)CC2CCCC(C1)S2.
What is the InChIKey of 5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile?
The InChIKey is MONOLHUFROIRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c17-13-5-4-11(12(6-13)10-18)7-16(19)8-14-2-1-3-15(9-16)20-14/h4-6,14-15,19H,1-3,7-9H2.
What are the key properties of 5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile?
5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile has a molecular weight of 291.39 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile is sourced from PubChem (CID 171954303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).