5,5,5-trifluoropentyl thiocyanate

C6H8F3NS — CID 154146330

IUPAC5,5,5-trifluoropentyl thiocyanate
SMILESN#CSCCCCC(F)(F)F
InChIInChI=1S/C6H8F3NS/c7-6(8,9)3-1-2-4-11-5-10/h1-4H2
InChIKeyBFUDXQVXUXVOKM-UHFFFAOYSA-N
MW183.20 g/mol
LogP2.93
Rot. Bonds4

About 5,5,5-trifluoropentyl thiocyanate

5,5,5-trifluoropentyl thiocyanate (PubChem CID 154146330) has the molecular formula C6H8F3NS and a molecular weight of 183.20 g/mol. Its IUPAC name is 5,5,5-trifluoropentyl thiocyanate.

Molecular Properties

Compound Name5,5,5-trifluoropentyl thiocyanate
PubChem CID154146330
Molecular FormulaC6H8F3NS
Molecular Weight183.20 g/mol
Exact Mass183.03
IUPAC Name5,5,5-trifluoropentyl thiocyanate
SMILESN#CSCCCCC(F)(F)F
InChIInChI=1S/C6H8F3NS/c7-6(8,9)3-1-2-4-11-5-10/h1-4H2
InChIKeyBFUDXQVXUXVOKM-UHFFFAOYSA-N
XLogP2.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 52.93
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

3,3,4,4,5,5,6,6,6-Nonafluorohexyl thiocyanate
CID 14223272
4-Fluorobutyl thiocyanate
CID 67705
Thiocyanic acid, 6-fluorohexyl ester
CID 67894
5-Fluoropentyl thiocyanate
CID 69577
(4,4,4-Trifluorobutyl)thiocyanate
CID 22725685
1,1,1-Trifluoro-4-(isocyanomethylsulfanyl)butane
CID 58329744
(4,4,4-Trifluorobutylthio)acetonitrile
CID 86642971
1,1,1-Trifluoroheptan-2-yl thiocyanate
CID 139974268
7,7,7-Trifluoroheptyl thiocyanate
CID 154216886
3,3,4,4,4-Pentafluorobutyl thiocyanate
CID 14223271
3,3,3-Trifluoropropylthiocyanate
CID 56604176
4,4,5,5,5-Pentafluoropentyl thiocyanate
CID 155982314

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoropentyl thiocyanate?
The IUPAC name of 5,5,5-trifluoropentyl thiocyanate (CID 154146330) is 5,5,5-trifluoropentyl thiocyanate.
What is the SMILES notation for 5,5,5-trifluoropentyl thiocyanate?
The canonical SMILES for 5,5,5-trifluoropentyl thiocyanate is N#CSCCCCC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoropentyl thiocyanate?
The InChIKey is BFUDXQVXUXVOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NS/c7-6(8,9)3-1-2-4-11-5-10/h1-4H2.
What are the key properties of 5,5,5-trifluoropentyl thiocyanate?
5,5,5-trifluoropentyl thiocyanate has a molecular weight of 183.20 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoropentyl thiocyanate is sourced from PubChem (CID 154146330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).