4,4,4-trifluorobutyl thiocyanate

C5H6F3NS — CID 22725685

IUPAC4,4,4-trifluorobutyl thiocyanate
SMILESN#CSCCCC(F)(F)F
InChIInChI=1S/C5H6F3NS/c6-5(7,8)2-1-3-10-4-9/h1-3H2
InChIKeySTUVPAYEMVGXQZ-UHFFFAOYSA-N
MW169.17 g/mol
LogP2.54
Rot. Bonds3

About 4,4,4-trifluorobutyl thiocyanate

4,4,4-trifluorobutyl thiocyanate (PubChem CID 22725685) has the molecular formula C5H6F3NS and a molecular weight of 169.17 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl thiocyanate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl thiocyanate
PubChem CID22725685
Molecular FormulaC5H6F3NS
Molecular Weight169.17 g/mol
Exact Mass169.02
IUPAC Name4,4,4-trifluorobutyl thiocyanate
SMILESN#CSCCCC(F)(F)F
InChIInChI=1S/C5H6F3NS/c6-5(7,8)2-1-3-10-4-9/h1-3H2
InChIKeySTUVPAYEMVGXQZ-UHFFFAOYSA-N
XLogP2.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.17
LogP ≤ 52.54
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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Related Compounds

Thiocyanic acid, 3-fluoropropyl ester
CID 67893
3,3,4,4,5,5,6,6,6-Nonafluorohexyl thiocyanate
CID 14223272
4-Fluorobutyl thiocyanate
CID 67705
[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate
CID 58901158
1,1,1-Trifluoro-3-(isocyanomethylsulfanyl)propane
CID 59378283
2-(3,3-Difluoropropylsulfanyl)acetonitrile
CID 84649507
2-(3,3,3-Trifluoropropylthio)acetonitrile
CID 86658582
3-(Trifluoromethylthio) propanenitrile
CID 12670660
3,3,4,4,4-Pentafluorobutyl thiocyanate
CID 14223271
3,3,3-Trifluoropropylthiocyanate
CID 56604176
5,5,5-Trifluoropentyl thiocyanate
CID 154146330
4,4,5,5,5-Pentafluoropentyl thiocyanate
CID 155982314

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl thiocyanate?
The IUPAC name of 4,4,4-trifluorobutyl thiocyanate (CID 22725685) is 4,4,4-trifluorobutyl thiocyanate.
What is the SMILES notation for 4,4,4-trifluorobutyl thiocyanate?
The canonical SMILES for 4,4,4-trifluorobutyl thiocyanate is N#CSCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutyl thiocyanate?
The InChIKey is STUVPAYEMVGXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NS/c6-5(7,8)2-1-3-10-4-9/h1-3H2.
What are the key properties of 4,4,4-trifluorobutyl thiocyanate?
4,4,4-trifluorobutyl thiocyanate has a molecular weight of 169.17 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl thiocyanate is sourced from PubChem (CID 22725685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).