2-[2-(trifluoromethylsulfanyl)ethoxy]oxane

C8H13F3O2S — CID 162411437

IUPAC2-[2-(trifluoromethylsulfanyl)ethoxy]oxane
SMILESFC(F)(F)SCCOC1CCCCO1
InChIInChI=1S/C8H13F3O2S/c9-8(10,11)14-6-5-13-7-3-1-2-4-12-7/h7H,1-6H2
InChIKeyICZOSHQTQANUQH-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.78
Rot. Bonds4

About 2-[2-(trifluoromethylsulfanyl)ethoxy]oxane

2-[2-(trifluoromethylsulfanyl)ethoxy]oxane (PubChem CID 162411437) has the molecular formula C8H13F3O2S and a molecular weight of 230.25 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfanyl)ethoxy]oxane.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfanyl)ethoxy]oxane
PubChem CID162411437
Molecular FormulaC8H13F3O2S
Molecular Weight230.25 g/mol
Exact Mass230.06
IUPAC Name2-[2-(trifluoromethylsulfanyl)ethoxy]oxane
SMILESFC(F)(F)SCCOC1CCCCO1
InChIInChI=1S/C8H13F3O2S/c9-8(10,11)14-6-5-13-7-3-1-2-4-12-7/h7H,1-6H2
InChIKeyICZOSHQTQANUQH-UHFFFAOYSA-N
XLogP2.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethoxy]oxane?
The IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethoxy]oxane (CID 162411437) is 2-[2-(trifluoromethylsulfanyl)ethoxy]oxane.
What is the SMILES notation for 2-[2-(trifluoromethylsulfanyl)ethoxy]oxane?
The canonical SMILES for 2-[2-(trifluoromethylsulfanyl)ethoxy]oxane is FC(F)(F)SCCOC1CCCCO1.
What is the InChIKey of 2-[2-(trifluoromethylsulfanyl)ethoxy]oxane?
The InChIKey is ICZOSHQTQANUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2S/c9-8(10,11)14-6-5-13-7-3-1-2-4-12-7/h7H,1-6H2.
What are the key properties of 2-[2-(trifluoromethylsulfanyl)ethoxy]oxane?
2-[2-(trifluoromethylsulfanyl)ethoxy]oxane has a molecular weight of 230.25 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethylsulfanyl)ethoxy]oxane is sourced from PubChem (CID 162411437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).