1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane

C6H6F5NS — CID 59378253

IUPAC1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane
SMILES[C-]#[N+]CSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NS/c1-12-4-13-3-2-5(7,8)6(9,10)11/h2-4H2
InChIKeyTXPNOCVWPFOAFV-UHFFFAOYSA-N
MW219.18 g/mol
LogP3.18
Rot. Bonds4

About 1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane

1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane (PubChem CID 59378253) has the molecular formula C6H6F5NS and a molecular weight of 219.18 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane
PubChem CID59378253
Molecular FormulaC6H6F5NS
Molecular Weight219.18 g/mol
Exact Mass219.01
IUPAC Name1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane
SMILES[C-]#[N+]CSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NS/c1-12-4-13-3-2-5(7,8)6(9,10)11/h2-4H2
InChIKeyTXPNOCVWPFOAFV-UHFFFAOYSA-N
XLogP3.18
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane?
The IUPAC name of 1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane (CID 59378253) is 1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane?
The canonical SMILES for 1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane is [C-]#[N+]CSCCC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane?
The InChIKey is TXPNOCVWPFOAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5NS/c1-12-4-13-3-2-5(7,8)6(9,10)11/h2-4H2.
What are the key properties of 1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane?
1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane has a molecular weight of 219.18 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoro-4-(isocyanomethylsulfanyl)butane is sourced from PubChem (CID 59378253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).