6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile

C10H13F6NS2 — CID 59378442

IUPAC6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile
SMILESCSC(CCC(C#N)SCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6NS2/c1-18-8(10(14,15)16)3-2-7(6-17)19-5-4-9(11,12)13/h7-8H,2-5H2,1H3
InChIKeyJLAALZAFQXOCNE-UHFFFAOYSA-N
MW325.34 g/mol
LogP4.64
Rot. Bonds7

About 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile

6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile (PubChem CID 59378442) has the molecular formula C10H13F6NS2 and a molecular weight of 325.34 g/mol. Its IUPAC name is 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile.

Molecular Properties

Compound Name6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile
PubChem CID59378442
Molecular FormulaC10H13F6NS2
Molecular Weight325.34 g/mol
Exact Mass325.04
IUPAC Name6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile
SMILESCSC(CCC(C#N)SCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6NS2/c1-18-8(10(14,15)16)3-2-7(6-17)19-5-4-9(11,12)13/h7-8H,2-5H2,1H3
InChIKeyJLAALZAFQXOCNE-UHFFFAOYSA-N
XLogP4.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile?
The IUPAC name of 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile (CID 59378442) is 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile.
What is the SMILES notation for 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile?
The canonical SMILES for 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile is CSC(CCC(C#N)SCCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile?
The InChIKey is JLAALZAFQXOCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6NS2/c1-18-8(10(14,15)16)3-2-7(6-17)19-5-4-9(11,12)13/h7-8H,2-5H2,1H3.
What are the key properties of 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile?
6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile has a molecular weight of 325.34 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-5-methylsulfanyl-2-(3,3,3-trifluoropropylsulfanyl)hexanenitrile is sourced from PubChem (CID 59378442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).