2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile

C12H15F3N2S — CID 24850507

IUPAC2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile
SMILESN#CC(C#N)(CCSC(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H15F3N2S/c13-12(14,15)18-7-6-11(8-16,9-17)10-4-2-1-3-5-10/h10H,1-7H2
InChIKeyKWKBEYKREZRJOY-UHFFFAOYSA-N
MW276.33 g/mol
LogP4.24
Rot. Bonds4

About 2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile

2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile (PubChem CID 24850507) has the molecular formula C12H15F3N2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile.

Molecular Properties

Compound Name2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile
PubChem CID24850507
Molecular FormulaC12H15F3N2S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile
SMILESN#CC(C#N)(CCSC(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H15F3N2S/c13-12(14,15)18-7-6-11(8-16,9-17)10-4-2-1-3-5-10/h10H,1-7H2
InChIKeyKWKBEYKREZRJOY-UHFFFAOYSA-N
XLogP4.24
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile?
The IUPAC name of 2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile (CID 24850507) is 2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile.
What is the SMILES notation for 2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile?
The canonical SMILES for 2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile is N#CC(C#N)(CCSC(F)(F)F)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile?
The InChIKey is KWKBEYKREZRJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S/c13-12(14,15)18-7-6-11(8-16,9-17)10-4-2-1-3-5-10/h10H,1-7H2.
What are the key properties of 2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile?
2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile has a molecular weight of 276.33 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile is sourced from PubChem (CID 24850507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).