2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile

C13H8F14N2S — CID 24850602

IUPAC2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile
SMILESN#CC(C#N)(CCCSC(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F14N2S/c14-8(15,9(16,17)10(18,19)11(20,21)12(22,23)24)4-7(5-28,6-29)2-1-3-30-13(25,26)27/h1-4H2
InChIKeyBRDAMSYPXYIJDB-UHFFFAOYSA-N
MW490.26 g/mol
LogP6.55
Rot. Bonds9

About 2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile

2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile (PubChem CID 24850602) has the molecular formula C13H8F14N2S and a molecular weight of 490.26 g/mol. Its IUPAC name is 2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile.

Molecular Properties

Compound Name2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile
PubChem CID24850602
Molecular FormulaC13H8F14N2S
Molecular Weight490.26 g/mol
Exact Mass490.02
IUPAC Name2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile
SMILESN#CC(C#N)(CCCSC(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F14N2S/c14-8(15,9(16,17)10(18,19)11(20,21)12(22,23)24)4-7(5-28,6-29)2-1-3-30-13(25,26)27/h1-4H2
InChIKeyBRDAMSYPXYIJDB-UHFFFAOYSA-N
XLogP6.55
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.26
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile?
The IUPAC name of 2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile (CID 24850602) is 2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile.
What is the SMILES notation for 2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile?
The canonical SMILES for 2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile is N#CC(C#N)(CCCSC(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile?
The InChIKey is BRDAMSYPXYIJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F14N2S/c14-8(15,9(16,17)10(18,19)11(20,21)12(22,23)24)4-7(5-28,6-29)2-1-3-30-13(25,26)27/h1-4H2.
What are the key properties of 2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile?
2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile has a molecular weight of 490.26 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethylsulfanyl)propyl]-2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)propanedinitrile is sourced from PubChem (CID 24850602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).