3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile

C11H7F6NS2 — CID 166641208

IUPAC3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile
SMILESN#CCCc1cc(SC(F)(F)F)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H7F6NS2/c12-10(13,14)19-8-4-7(2-1-3-18)5-9(6-8)20-11(15,16)17/h4-6H,1-2H2
InChIKeyFUOKDFUWJTYBHI-UHFFFAOYSA-N
MW331.31 g/mol
LogP5.37
Rot. Bonds4

About 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile

3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile (PubChem CID 166641208) has the molecular formula C11H7F6NS2 and a molecular weight of 331.31 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile
PubChem CID166641208
Molecular FormulaC11H7F6NS2
Molecular Weight331.31 g/mol
Exact Mass330.99
IUPAC Name3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile
SMILESN#CCCc1cc(SC(F)(F)F)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H7F6NS2/c12-10(13,14)19-8-4-7(2-1-3-18)5-9(6-8)20-11(15,16)17/h4-6H,1-2H2
InChIKeyFUOKDFUWJTYBHI-UHFFFAOYSA-N
XLogP5.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.31
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile?
The IUPAC name of 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile (CID 166641208) is 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile.
What is the SMILES notation for 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile?
The canonical SMILES for 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile is N#CCCc1cc(SC(F)(F)F)cc(SC(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile?
The InChIKey is FUOKDFUWJTYBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6NS2/c12-10(13,14)19-8-4-7(2-1-3-18)5-9(6-8)20-11(15,16)17/h4-6H,1-2H2.
What are the key properties of 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile?
3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile has a molecular weight of 331.31 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile is sourced from PubChem (CID 166641208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).