3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile

C11H11F2NS — CID 84791480

IUPAC3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile
SMILESN#CCCc1ccccc1SCC(F)F
InChIInChI=1S/C11H11F2NS/c12-11(13)8-15-10-6-2-1-4-9(10)5-3-7-14/h1-2,4,6,11H,3,5,8H2
InChIKeyCFXYGPBAUIWWRQ-UHFFFAOYSA-N
MW227.28 g/mol
LogP3.50
Rot. Bonds5

About 3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile

3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile (PubChem CID 84791480) has the molecular formula C11H11F2NS and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile
PubChem CID84791480
Molecular FormulaC11H11F2NS
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile
SMILESN#CCCc1ccccc1SCC(F)F
InChIInChI=1S/C11H11F2NS/c12-11(13)8-15-10-6-2-1-4-9(10)5-3-7-14/h1-2,4,6,11H,3,5,8H2
InChIKeyCFXYGPBAUIWWRQ-UHFFFAOYSA-N
XLogP3.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-2-one
CID 84793683
3-[2-(cyanomethyl)phenyl]propanenitrile
CID 55267785
3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile
CID 134843592
3-(2-ethylphenyl)propanenitrile
CID 66922465
3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 53434364
2-[2-(iodomethylsulfanyl)phenyl]acetonitrile
CID 89108307
propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 163942227
3-[2-(2-methylphenyl)phenyl]propanenitrile
CID 90950416
2-(2,2-difluoroethyl)benzonitrile
CID 117276458
3-[4-(difluoromethyl)phenyl]propanenitrile
CID 118813073
1-[2-(2,2-difluoroethylsulfanyl)phenyl]ethanone
CID 84681777
3-(2-ethoxyphenyl)propanenitrile
CID 53434291

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile?
The IUPAC name of 3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile (CID 84791480) is 3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile.
What is the SMILES notation for 3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile?
The canonical SMILES for 3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile is N#CCCc1ccccc1SCC(F)F.
What is the InChIKey of 3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile?
The InChIKey is CFXYGPBAUIWWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NS/c12-11(13)8-15-10-6-2-1-4-9(10)5-3-7-14/h1-2,4,6,11H,3,5,8H2.
What are the key properties of 3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile?
3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile has a molecular weight of 227.28 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile is sourced from PubChem (CID 84791480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).