4-(trifluoromethylsulfanyl)butanenitrile

C5H6F3NS — CID 116617330

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

About 4-(trifluoromethylsulfanyl)butanenitrile

4-(trifluoromethylsulfanyl)butanenitrile (PubChem CID 116617330) has the molecular formula C5H6F3NS and a molecular weight of 169.17 g/mol. Its IUPAC name is 4-(trifluoromethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name4-(trifluoromethylsulfanyl)butanenitrile
PubChem CID116617330
Molecular FormulaC5H6F3NS
Molecular Weight169.17 g/mol
Exact Mass169.02
IUPAC Name4-(trifluoromethylsulfanyl)butanenitrile
SMILESN#CCCCSC(F)(F)F
InChIInChI=1S/C5H6F3NS/c6-5(7,8)10-4-2-1-3-9/h1-2,4H2
InChIKeyNGCVKGPZOAAPGT-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfanyl)butanenitrile?
The IUPAC name of 4-(trifluoromethylsulfanyl)butanenitrile (CID 116617330) is 4-(trifluoromethylsulfanyl)butanenitrile.
What is the SMILES notation for 4-(trifluoromethylsulfanyl)butanenitrile?
The canonical SMILES for 4-(trifluoromethylsulfanyl)butanenitrile is N#CCCCSC(F)(F)F.
What is the InChIKey of 4-(trifluoromethylsulfanyl)butanenitrile?
The InChIKey is NGCVKGPZOAAPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NS/c6-5(7,8)10-4-2-1-3-9/h1-2,4H2.
What are the key properties of 4-(trifluoromethylsulfanyl)butanenitrile?
4-(trifluoromethylsulfanyl)butanenitrile 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-(trifluoromethylsulfanyl)butanenitrile is sourced from PubChem (CID 116617330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).