2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile

C6H6F5NS — CID 86642963

IUPAC2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile
SMILESN#CCSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NS/c7-5(8,6(9,10)11)1-3-13-4-2-12/h1,3-4H2
InChIKeyYYUJQIICXNSQLE-UHFFFAOYSA-N
MW219.18 g/mol
LogP2.83
Rot. Bonds4

About 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile

2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile (PubChem CID 86642963) has the molecular formula C6H6F5NS and a molecular weight of 219.18 g/mol. Its IUPAC name is 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile
PubChem CID86642963
Molecular FormulaC6H6F5NS
Molecular Weight219.18 g/mol
Exact Mass219.01
IUPAC Name2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile
SMILESN#CCSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NS/c7-5(8,6(9,10)11)1-3-13-4-2-12/h1,3-4H2
InChIKeyYYUJQIICXNSQLE-UHFFFAOYSA-N
XLogP2.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)acetonitrile?
The IUPAC name of 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile (CID 86642963) is 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile?
The canonical SMILES for 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile is N#CCSCCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile?
The InChIKey is YYUJQIICXNSQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5NS/c7-5(8,6(9,10)11)1-3-13-4-2-12/h1,3-4H2.
What are the key properties of 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile?
2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile has a molecular weight of 219.18 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile is sourced from PubChem (CID 86642963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).