3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate

C8H4F11NS — CID 163324971

IUPAC3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate
SMILESN#CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F11NS/c9-4(10,1-2-21-3-20)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2
InChIKeyZAHRCAFXDCRWJH-UHFFFAOYSA-N
MW355.17 g/mol
LogP4.69
Rot. Bonds6

About 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate

3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate (PubChem CID 163324971) has the molecular formula C8H4F11NS and a molecular weight of 355.17 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate
PubChem CID163324971
Molecular FormulaC8H4F11NS
Molecular Weight355.17 g/mol
Exact Mass354.99
IUPAC Name3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate
SMILESN#CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F11NS/c9-4(10,1-2-21-3-20)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2
InChIKeyZAHRCAFXDCRWJH-UHFFFAOYSA-N
XLogP4.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 54.69
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 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate (CID 163324971) is 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate is N#CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate?
The InChIKey is ZAHRCAFXDCRWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F11NS/c9-4(10,1-2-21-3-20)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate?
3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate has a molecular weight of 355.17 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl thiocyanate is sourced from PubChem (CID 163324971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).