4,4,5,5,5-pentafluoropentyl thiocyanate

C6H6F5NS — CID 155982314

IUPAC4,4,5,5,5-pentafluoropentyl thiocyanate
SMILESN#CSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NS/c7-5(8,6(9,10)11)2-1-3-13-4-12/h1-3H2
InChIKeyDVHJJEPGUHYXDB-UHFFFAOYSA-N
MW219.18 g/mol
LogP3.18
Rot. Bonds4

About 4,4,5,5,5-pentafluoropentyl thiocyanate

4,4,5,5,5-pentafluoropentyl thiocyanate (PubChem CID 155982314) has the molecular formula C6H6F5NS and a molecular weight of 219.18 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentyl thiocyanate.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentyl thiocyanate
PubChem CID155982314
Molecular FormulaC6H6F5NS
Molecular Weight219.18 g/mol
Exact Mass219.01
IUPAC Name4,4,5,5,5-pentafluoropentyl thiocyanate
SMILESN#CSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NS/c7-5(8,6(9,10)11)2-1-3-13-4-12/h1-3H2
InChIKeyDVHJJEPGUHYXDB-UHFFFAOYSA-N
XLogP3.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 53.18
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 4,4,5,5,5-pentafluoropentyl thiocyanate?
The IUPAC name of 4,4,5,5,5-pentafluoropentyl thiocyanate (CID 155982314) is 4,4,5,5,5-pentafluoropentyl thiocyanate.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentyl thiocyanate?
The canonical SMILES for 4,4,5,5,5-pentafluoropentyl thiocyanate is N#CSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoropentyl thiocyanate?
The InChIKey is DVHJJEPGUHYXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5NS/c7-5(8,6(9,10)11)2-1-3-13-4-12/h1-3H2.
What are the key properties of 4,4,5,5,5-pentafluoropentyl thiocyanate?
4,4,5,5,5-pentafluoropentyl thiocyanate has a molecular weight of 219.18 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentyl thiocyanate is sourced from PubChem (CID 155982314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).