3,3,4,4,4-pentafluorobutyl thiocyanate

C5H4F5NS — CID 14223271

IUPAC3,3,4,4,4-pentafluorobutyl thiocyanate
SMILESN#CSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F5NS/c6-4(7,5(8,9)10)1-2-12-3-11/h1-2H2
InChIKeyFBUPRCOWKSHCSF-UHFFFAOYSA-N
MW205.15 g/mol
LogP2.79
Rot. Bonds3

About 3,3,4,4,4-pentafluorobutyl thiocyanate

3,3,4,4,4-pentafluorobutyl thiocyanate (PubChem CID 14223271) has the molecular formula C5H4F5NS and a molecular weight of 205.15 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutyl thiocyanate.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutyl thiocyanate
PubChem CID14223271
Molecular FormulaC5H4F5NS
Molecular Weight205.15 g/mol
Exact Mass205.00
IUPAC Name3,3,4,4,4-pentafluorobutyl thiocyanate
SMILESN#CSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F5NS/c6-4(7,5(8,9)10)1-2-12-3-11/h1-2H2
InChIKeyFBUPRCOWKSHCSF-UHFFFAOYSA-N
XLogP2.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.15
LogP ≤ 52.79
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 3,3,4,4,4-pentafluorobutyl thiocyanate?
The IUPAC name of 3,3,4,4,4-pentafluorobutyl thiocyanate (CID 14223271) is 3,3,4,4,4-pentafluorobutyl thiocyanate.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutyl thiocyanate?
The canonical SMILES for 3,3,4,4,4-pentafluorobutyl thiocyanate is N#CSCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobutyl thiocyanate?
The InChIKey is FBUPRCOWKSHCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F5NS/c6-4(7,5(8,9)10)1-2-12-3-11/h1-2H2.
What are the key properties of 3,3,4,4,4-pentafluorobutyl thiocyanate?
3,3,4,4,4-pentafluorobutyl thiocyanate has a molecular weight of 205.15 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobutyl thiocyanate is sourced from PubChem (CID 14223271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).