molecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane

C6H6F5NO2S — CID 158188513

IUPACmolecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane
SMILESO=O.[C-]#[N+]CSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NS.O2/c1-12-4-13-3-2-5(7,8)6(9,10)11;1-2/h2-4H2;
InChIKeyFZLHNBMLVSBMMI-UHFFFAOYSA-N
MW251.18 g/mol
LogP3.25
Rot. Bonds4

About molecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane

molecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane (PubChem CID 158188513) has the molecular formula C6H6F5NO2S and a molecular weight of 251.18 g/mol. Its IUPAC name is molecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane.

Molecular Properties

Compound Namemolecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane
PubChem CID158188513
Molecular FormulaC6H6F5NO2S
Molecular Weight251.18 g/mol
Exact Mass251.00
IUPAC Namemolecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane
SMILESO=O.[C-]#[N+]CSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NS.O2/c1-12-4-13-3-2-5(7,8)6(9,10)11;1-2/h2-4H2;
InChIKeyFZLHNBMLVSBMMI-UHFFFAOYSA-N
XLogP3.25
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of molecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane?
The IUPAC name of molecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane (CID 158188513) is molecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane.
What is the SMILES notation for molecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane?
The canonical SMILES for molecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane is O=O.[C-]#[N+]CSCCC(F)(F)C(F)(F)F.
What is the InChIKey of molecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane?
The InChIKey is FZLHNBMLVSBMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5NS.O2/c1-12-4-13-3-2-5(7,8)6(9,10)11;1-2/h2-4H2;.
What are the key properties of molecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane?
molecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane has a molecular weight of 251.18 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for molecular oxygen;1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane is sourced from PubChem (CID 158188513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).