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

C16H18FNOS — CID 171954178

IUPAC2-[2-fluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(C2(O)CC3CCCC(C2)S3)cc1F
InChIInChI=1S/C16H18FNOS/c17-15-8-12(5-4-11(15)6-7-18)16(19)9-13-2-1-3-14(10-16)20-13/h4-5,8,13-14,19H,1-3,6,9-10H2
InChIKeyOODZYITWMMAWGO-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.53
Rot. Bonds2

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

2-[2-fluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile (PubChem CID 171954178) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[2-fluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-fluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
PubChem CID171954178
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name2-[2-fluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(C2(O)CC3CCCC(C2)S3)cc1F
InChIInChI=1S/C16H18FNOS/c17-15-8-12(5-4-11(15)6-7-18)16(19)9-13-2-1-3-14(10-16)20-13/h4-5,8,13-14,19H,1-3,6,9-10H2
InChIKeyOODZYITWMMAWGO-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-fluoro-4-(3-hydroxy-9-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-[2-fluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-fluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile (CID 171954178) is 2-[2-fluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-fluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-fluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile is N#CCc1ccc(C2(O)CC3CCCC(C2)S3)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
The InChIKey is OODZYITWMMAWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c17-15-8-12(5-4-11(15)6-7-18)16(19)9-13-2-1-3-14(10-16)20-13/h4-5,8,13-14,19H,1-3,6,9-10H2.
What are the key properties of 2-[2-fluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
2-[2-fluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile has a molecular weight of 291.39 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile is sourced from PubChem (CID 171954178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).