1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane

C8H6F9NS — CID 58329694

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane
SMILES[C-]#[N+]CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F9NS/c1-18-4-19-3-2-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-4H2
InChIKeyHLBKQUUNWJFVMR-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.45
Rot. Bonds6

About 1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane

1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane (PubChem CID 58329694) has the molecular formula C8H6F9NS and a molecular weight of 319.19 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane
PubChem CID58329694
Molecular FormulaC8H6F9NS
Molecular Weight319.19 g/mol
Exact Mass319.01
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane
SMILES[C-]#[N+]CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F9NS/c1-18-4-19-3-2-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-4H2
InChIKeyHLBKQUUNWJFVMR-UHFFFAOYSA-N
XLogP4.45
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane (CID 58329694) is 1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane is [C-]#[N+]CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane?
The InChIKey is HLBKQUUNWJFVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F9NS/c1-18-4-19-3-2-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-4H2.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane?
1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane has a molecular weight of 319.19 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4-nonafluoro-6-(isocyanomethylsulfanyl)hexane is sourced from PubChem (CID 58329694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).