2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile

C16H18FNO3S — CID 171954205

IUPAC2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(F)c(C2(O)CC3CCCC(C2)S3(=O)=O)c1
InChIInChI=1S/C16H18FNO3S/c17-15-5-4-11(6-7-18)8-14(15)16(19)9-12-2-1-3-13(10-16)22(12,20)21/h4-5,8,12-13,19H,1-3,6,9-10H2
InChIKeyCLQHBTNOCBUEPJ-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.21
Rot. Bonds2

About 2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile

2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile (PubChem CID 171954205) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
PubChem CID171954205
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Name2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(F)c(C2(O)CC3CCCC(C2)S3(=O)=O)c1
InChIInChI=1S/C16H18FNO3S/c17-15-5-4-11(6-7-18)8-14(15)16(19)9-12-2-1-3-13(10-16)22(12,20)21/h4-5,8,12-13,19H,1-3,6,9-10H2
InChIKeyCLQHBTNOCBUEPJ-UHFFFAOYSA-N
XLogP2.21
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile (CID 171954205) is 2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile is N#CCc1ccc(F)c(C2(O)CC3CCCC(C2)S3(=O)=O)c1.
What is the InChIKey of 2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
The InChIKey is CLQHBTNOCBUEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3S/c17-15-5-4-11(6-7-18)8-14(15)16(19)9-12-2-1-3-13(10-16)22(12,20)21/h4-5,8,12-13,19H,1-3,6,9-10H2.
What are the key properties of 2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile?
2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile has a molecular weight of 323.39 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]acetonitrile is sourced from PubChem (CID 171954205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).