3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate

C7H4F9NS — CID 14223272

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate
SMILESN#CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F9NS/c8-4(9,1-2-18-3-17)5(10,11)6(12,13)7(14,15)16/h1-2H2
InChIKeyGGOWJPVBRDJYHL-UHFFFAOYSA-N
MW305.17 g/mol
LogP4.06
Rot. Bonds5

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate

3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate (PubChem CID 14223272) has the molecular formula C7H4F9NS and a molecular weight of 305.17 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate
PubChem CID14223272
Molecular FormulaC7H4F9NS
Molecular Weight305.17 g/mol
Exact Mass304.99
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate
SMILESN#CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F9NS/c8-4(9,1-2-18-3-17)5(10,11)6(12,13)7(14,15)16/h1-2H2
InChIKeyGGOWJPVBRDJYHL-UHFFFAOYSA-N
XLogP4.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiocyanic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester
CID 11069505
Thiocyanic acid, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl ester
CID 11762886
3,3,4,4,7,7,8,8,8-Nonafluorooctyl thiocyanate
CID 87670283
(3,3,4,4,5,5,6,6,6-Nonafluorohexylthio)acetonitrile
CID 13250834
(4,4,4-Trifluorobutyl)thiocyanate
CID 22725685
[3,3,5,6,6,6-Hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate
CID 57709769
1,1,1,2,2,3,3,4,4-Nonafluoro-6-(isocyanomethylsulfanyl)hexane
CID 58329694
[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate
CID 58901158
[4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate
CID 58901245
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-2-yl thiocyanate
CID 87477766
1,3,3,4,4,7,7,8,8,8-Decafluorooctyl thiocyanate
CID 87670284
2-(3,3,4,4,5,5,5-Heptafluoropentylsulfanyl)acetonitrile
CID 89358166

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate (CID 14223272) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate is N#CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate?
The InChIKey is GGOWJPVBRDJYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F9NS/c8-4(9,1-2-18-3-17)5(10,11)6(12,13)7(14,15)16/h1-2H2.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate has a molecular weight of 305.17 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl thiocyanate is sourced from PubChem (CID 14223272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).