3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate

C9H4F13NS — CID 87477766

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate
SMILESCC(SC#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F13NS/c1-3(24-2-23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3H,1H3
InChIKeyLPGQVPNVASPMAL-UHFFFAOYSA-N
MW405.18 g/mol
LogP5.33
Rot. Bonds6

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate (PubChem CID 87477766) has the molecular formula C9H4F13NS and a molecular weight of 405.18 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate
PubChem CID87477766
Molecular FormulaC9H4F13NS
Molecular Weight405.18 g/mol
Exact Mass404.99
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate
SMILESCC(SC#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F13NS/c1-3(24-2-23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3H,1H3
InChIKeyLPGQVPNVASPMAL-UHFFFAOYSA-N
XLogP5.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.18
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate (CID 87477766) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate is CC(SC#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate?
The InChIKey is LPGQVPNVASPMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F13NS/c1-3(24-2-23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3H,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate has a molecular weight of 405.18 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl thiocyanate is sourced from PubChem (CID 87477766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).