[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate

C7H6F7NS — CID 58901245

IUPAC[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate
SMILESN#CSCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F7NS/c8-5(6(9,10)11,7(12,13)14)2-1-3-16-4-15/h1-3H2
InChIKeyKOXYKWSCKRGREG-UHFFFAOYSA-N
MW269.19 g/mol
LogP3.81
Rot. Bonds4

About [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate

[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate (PubChem CID 58901245) has the molecular formula C7H6F7NS and a molecular weight of 269.19 g/mol. Its IUPAC name is [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate.

Molecular Properties

Compound Name[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate
PubChem CID58901245
Molecular FormulaC7H6F7NS
Molecular Weight269.19 g/mol
Exact Mass269.01
IUPAC Name[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate
SMILESN#CSCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F7NS/c8-5(6(9,10)11,7(12,13)14)2-1-3-16-4-15/h1-3H2
InChIKeyKOXYKWSCKRGREG-UHFFFAOYSA-N
XLogP3.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 53.81
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'}

Analyze [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate?
The IUPAC name of [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate (CID 58901245) is [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate.
What is the SMILES notation for [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate?
The canonical SMILES for [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate is N#CSCCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate?
The InChIKey is KOXYKWSCKRGREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F7NS/c8-5(6(9,10)11,7(12,13)14)2-1-3-16-4-15/h1-3H2.
What are the key properties of [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate?
[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate has a molecular weight of 269.19 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] thiocyanate is sourced from PubChem (CID 58901245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).