3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile

C11H12FNO2S — CID 71999553

IUPAC3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile
SMILESN#Cc1ccc(SCCOCCO)c(F)c1
InChIInChI=1S/C11H12FNO2S/c12-10-7-9(8-13)1-2-11(10)16-6-5-15-4-3-14/h1-2,7,14H,3-6H2
InChIKeyZUUVCFUYRNLIIT-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.80
Rot. Bonds6

About 3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile

3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile (PubChem CID 71999553) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile
PubChem CID71999553
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile
SMILESN#Cc1ccc(SCCOCCO)c(F)c1
InChIInChI=1S/C11H12FNO2S/c12-10-7-9(8-13)1-2-11(10)16-6-5-15-4-3-14/h1-2,7,14H,3-6H2
InChIKeyZUUVCFUYRNLIIT-UHFFFAOYSA-N
XLogP1.80
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile (CID 71999553) is 3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile is N#Cc1ccc(SCCOCCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile?
The InChIKey is ZUUVCFUYRNLIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c12-10-7-9(8-13)1-2-11(10)16-6-5-15-4-3-14/h1-2,7,14H,3-6H2.
What are the key properties of 3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile?
3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile has a molecular weight of 241.29 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(2-hydroxyethoxy)ethylsulfanyl]benzonitrile is sourced from PubChem (CID 71999553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).