[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate

C6H4F7NS — CID 58901158

IUPAC[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate
SMILESN#CSCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F7NS/c7-4(5(8,9)10,6(11,12)13)1-2-15-3-14/h1-2H2
InChIKeyMSPGUCBHFLJOKK-UHFFFAOYSA-N
MW255.16 g/mol
LogP3.42
Rot. Bonds3

About [3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate

[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate (PubChem CID 58901158) has the molecular formula C6H4F7NS and a molecular weight of 255.16 g/mol. Its IUPAC name is [3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate.

Molecular Properties

Compound Name[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate
PubChem CID58901158
Molecular FormulaC6H4F7NS
Molecular Weight255.16 g/mol
Exact Mass255.00
IUPAC Name[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate
SMILESN#CSCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F7NS/c7-4(5(8,9)10,6(11,12)13)1-2-15-3-14/h1-2H2
InChIKeyMSPGUCBHFLJOKK-UHFFFAOYSA-N
XLogP3.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 53.42
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'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate?
The IUPAC name of [3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate (CID 58901158) is [3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate.
What is the SMILES notation for [3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate?
The canonical SMILES for [3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate is N#CSCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate?
The InChIKey is MSPGUCBHFLJOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F7NS/c7-4(5(8,9)10,6(11,12)13)1-2-15-3-14/h1-2H2.
What are the key properties of [3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate?
[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate has a molecular weight of 255.16 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate is sourced from PubChem (CID 58901158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).