3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate

C9H8F9NS — CID 87670283

IUPAC3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate
SMILESN#CSCCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F9NS/c10-6(11,7(12,13)3-4-20-5-19)1-2-8(14,15)9(16,17)18/h1-4H2
InChIKeyKBAPZRSVDDYQTD-UHFFFAOYSA-N
MW333.22 g/mol
LogP4.84
Rot. Bonds7

About 3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate

3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate (PubChem CID 87670283) has the molecular formula C9H8F9NS and a molecular weight of 333.22 g/mol. Its IUPAC name is 3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate.

Molecular Properties

Compound Name3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate
PubChem CID87670283
Molecular FormulaC9H8F9NS
Molecular Weight333.22 g/mol
Exact Mass333.02
IUPAC Name3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate
SMILESN#CSCCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F9NS/c10-6(11,7(12,13)3-4-20-5-19)1-2-8(14,15)9(16,17)18/h1-4H2
InChIKeyKBAPZRSVDDYQTD-UHFFFAOYSA-N
XLogP4.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.84
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 3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate?
The IUPAC name of 3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate (CID 87670283) is 3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate.
What is the SMILES notation for 3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate?
The canonical SMILES for 3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate is N#CSCCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate?
The InChIKey is KBAPZRSVDDYQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F9NS/c10-6(11,7(12,13)3-4-20-5-19)1-2-8(14,15)9(16,17)18/h1-4H2.
What are the key properties of 3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate?
3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate has a molecular weight of 333.22 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,7,7,8,8,8-nonafluorooctyl thiocyanate is sourced from PubChem (CID 87670283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).