2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile

C9H9F8NS2 — CID 87316255

IUPAC2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile
SMILESN#CC(CCSC(F)(F)F)SCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F8NS2/c10-7(11,8(12,13)14)2-4-19-6(5-18)1-3-20-9(15,16)17/h6H,1-4H2
InChIKeyWJOIKXSCEUDINW-UHFFFAOYSA-N
MW347.30 g/mol
LogP4.84
Rot. Bonds7

About 2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile

2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile (PubChem CID 87316255) has the molecular formula C9H9F8NS2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile
PubChem CID87316255
Molecular FormulaC9H9F8NS2
Molecular Weight347.30 g/mol
Exact Mass347.00
IUPAC Name2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile
SMILESN#CC(CCSC(F)(F)F)SCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F8NS2/c10-7(11,8(12,13)14)2-4-19-6(5-18)1-3-20-9(15,16)17/h6H,1-4H2
InChIKeyWJOIKXSCEUDINW-UHFFFAOYSA-N
XLogP4.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile?
The IUPAC name of 2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile (CID 87316255) is 2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile.
What is the SMILES notation for 2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile?
The canonical SMILES for 2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile is N#CC(CCSC(F)(F)F)SCCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile?
The InChIKey is WJOIKXSCEUDINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F8NS2/c10-7(11,8(12,13)14)2-4-19-6(5-18)1-3-20-9(15,16)17/h6H,1-4H2.
What are the key properties of 2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile?
2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile has a molecular weight of 347.30 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,4-pentafluorobutylsulfanyl)-4-(trifluoromethylsulfanyl)butanenitrile is sourced from PubChem (CID 87316255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).