3,3,4,4,5,5,5-heptafluoropentyl thiocyanate

C6H4F7NS — CID 163324970

IUPAC3,3,4,4,5,5,5-heptafluoropentyl thiocyanate
SMILESN#CSCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4F7NS/c7-4(8,1-2-15-3-14)5(9,10)6(11,12)13/h1-2H2
InChIKeyYZUZHAZGQIEGBZ-UHFFFAOYSA-N
MW255.16 g/mol
LogP3.42
Rot. Bonds4

About 3,3,4,4,5,5,5-heptafluoropentyl thiocyanate

3,3,4,4,5,5,5-heptafluoropentyl thiocyanate (PubChem CID 163324970) has the molecular formula C6H4F7NS and a molecular weight of 255.16 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoropentyl thiocyanate.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoropentyl thiocyanate
PubChem CID163324970
Molecular FormulaC6H4F7NS
Molecular Weight255.16 g/mol
Exact Mass255.00
IUPAC Name3,3,4,4,5,5,5-heptafluoropentyl thiocyanate
SMILESN#CSCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4F7NS/c7-4(8,1-2-15-3-14)5(9,10)6(11,12)13/h1-2H2
InChIKeyYZUZHAZGQIEGBZ-UHFFFAOYSA-N
XLogP3.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,5-heptafluoropentyl thiocyanate?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoropentyl thiocyanate (CID 163324970) is 3,3,4,4,5,5,5-heptafluoropentyl thiocyanate.
What is the SMILES notation for 3,3,4,4,5,5,5-heptafluoropentyl thiocyanate?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoropentyl thiocyanate is N#CSCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoropentyl thiocyanate?
The InChIKey is YZUZHAZGQIEGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F7NS/c7-4(8,1-2-15-3-14)5(9,10)6(11,12)13/h1-2H2.
What are the key properties of 3,3,4,4,5,5,5-heptafluoropentyl thiocyanate?
3,3,4,4,5,5,5-heptafluoropentyl thiocyanate has a molecular weight of 255.16 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,5-heptafluoropentyl thiocyanate is sourced from PubChem (CID 163324970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).