2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile

C12H14FNS — CID 84789229

IUPAC2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cccc(SCCF)c1
InChIInChI=1S/C12H14FNS/c1-12(2,9-14)10-4-3-5-11(8-10)15-7-6-13/h3-5,8H,6-7H2,1-2H3
InChIKeyVYJDEPKKLHJIMK-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.55
Rot. Bonds4

About 2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile

2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile (PubChem CID 84789229) has the molecular formula C12H14FNS and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile
PubChem CID84789229
Molecular FormulaC12H14FNS
Molecular Weight223.32 g/mol
Exact Mass223.08
IUPAC Name2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cccc(SCCF)c1
InChIInChI=1S/C12H14FNS/c1-12(2,9-14)10-4-3-5-11(8-10)15-7-6-13/h3-5,8H,6-7H2,1-2H3
InChIKeyVYJDEPKKLHJIMK-UHFFFAOYSA-N
XLogP3.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile 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-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile (CID 84789229) is 2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1cccc(SCCF)c1.
What is the InChIKey of 2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile?
The InChIKey is VYJDEPKKLHJIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNS/c1-12(2,9-14)10-4-3-5-11(8-10)15-7-6-13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile?
2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile has a molecular weight of 223.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 84789229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).