1,4-bis(trifluoromethylsulfanyloxy)butane

C6H8F6O2S2 — CID 134882584

IUPAC1,4-bis(trifluoromethylsulfanyloxy)butane
SMILESFC(F)(F)SOCCCCOSC(F)(F)F
InChIInChI=1S/C6H8F6O2S2/c7-5(8,9)15-13-3-1-2-4-14-16-6(10,11)12/h1-4H2
InChIKeyNQWQRYJOIOOEAQ-UHFFFAOYSA-N
MW290.25 g/mol
LogP4.14
Rot. Bonds7

About 1,4-bis(trifluoromethylsulfanyloxy)butane

1,4-bis(trifluoromethylsulfanyloxy)butane (PubChem CID 134882584) has the molecular formula C6H8F6O2S2 and a molecular weight of 290.25 g/mol. Its IUPAC name is 1,4-bis(trifluoromethylsulfanyloxy)butane.

Molecular Properties

Compound Name1,4-bis(trifluoromethylsulfanyloxy)butane
PubChem CID134882584
Molecular FormulaC6H8F6O2S2
Molecular Weight290.25 g/mol
Exact Mass289.99
IUPAC Name1,4-bis(trifluoromethylsulfanyloxy)butane
SMILESFC(F)(F)SOCCCCOSC(F)(F)F
InChIInChI=1S/C6H8F6O2S2/c7-5(8,9)15-13-3-1-2-4-14-16-6(10,11)12/h1-4H2
InChIKeyNQWQRYJOIOOEAQ-UHFFFAOYSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(trifluoromethylsulfanyloxy)butane?
The IUPAC name of 1,4-bis(trifluoromethylsulfanyloxy)butane (CID 134882584) is 1,4-bis(trifluoromethylsulfanyloxy)butane.
What is the SMILES notation for 1,4-bis(trifluoromethylsulfanyloxy)butane?
The canonical SMILES for 1,4-bis(trifluoromethylsulfanyloxy)butane is FC(F)(F)SOCCCCOSC(F)(F)F.
What is the InChIKey of 1,4-bis(trifluoromethylsulfanyloxy)butane?
The InChIKey is NQWQRYJOIOOEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6O2S2/c7-5(8,9)15-13-3-1-2-4-14-16-6(10,11)12/h1-4H2.
What are the key properties of 1,4-bis(trifluoromethylsulfanyloxy)butane?
1,4-bis(trifluoromethylsulfanyloxy)butane has a molecular weight of 290.25 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(trifluoromethylsulfanyloxy)butane is sourced from PubChem (CID 134882584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).