2-(2,2,2-trifluoroethylsulfanyl)benzonitrile

C9H6F3NS — CID 84682475

IUPAC2-(2,2,2-trifluoroethylsulfanyl)benzonitrile
SMILESN#Cc1ccccc1SCC(F)(F)F
InChIInChI=1S/C9H6F3NS/c10-9(11,12)6-14-8-4-2-1-3-7(8)5-13/h1-4H,6H2
InChIKeyJQBSRCLDPGVEMJ-UHFFFAOYSA-N
MW217.22 g/mol
LogP3.21
Rot. Bonds2

About 2-(2,2,2-trifluoroethylsulfanyl)benzonitrile

2-(2,2,2-trifluoroethylsulfanyl)benzonitrile (PubChem CID 84682475) has the molecular formula C9H6F3NS and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylsulfanyl)benzonitrile
PubChem CID84682475
Molecular FormulaC9H6F3NS
Molecular Weight217.22 g/mol
Exact Mass217.02
IUPAC Name2-(2,2,2-trifluoroethylsulfanyl)benzonitrile
SMILESN#Cc1ccccc1SCC(F)(F)F
InChIInChI=1S/C9H6F3NS/c10-9(11,12)6-14-8-4-2-1-3-7(8)5-13/h1-4H,6H2
InChIKeyJQBSRCLDPGVEMJ-UHFFFAOYSA-N
XLogP3.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
The IUPAC name of 2-(2,2,2-trifluoroethylsulfanyl)benzonitrile (CID 84682475) is 2-(2,2,2-trifluoroethylsulfanyl)benzonitrile.
What is the SMILES notation for 2-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
The canonical SMILES for 2-(2,2,2-trifluoroethylsulfanyl)benzonitrile is N#Cc1ccccc1SCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
The InChIKey is JQBSRCLDPGVEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NS/c10-9(11,12)6-14-8-4-2-1-3-7(8)5-13/h1-4H,6H2.
What are the key properties of 2-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
2-(2,2,2-trifluoroethylsulfanyl)benzonitrile has a molecular weight of 217.22 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylsulfanyl)benzonitrile is sourced from PubChem (CID 84682475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).