2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane

C14H16F4O2S — CID 88720869

IUPAC2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane
SMILESCCSc1c(F)cc(C(F)OC2CCCCO2)c(F)c1F
InChIInChI=1S/C14H16F4O2S/c1-2-21-13-9(15)7-8(11(16)12(13)17)14(18)20-10-5-3-4-6-19-10/h7,10,14H,2-6H2,1H3
InChIKeyZDOJELYHERIXPP-UHFFFAOYSA-N
MW324.34 g/mol
LogP4.73
Rot. Bonds5

About 2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane

2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane (PubChem CID 88720869) has the molecular formula C14H16F4O2S and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane.

Molecular Properties

Compound Name2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane
PubChem CID88720869
Molecular FormulaC14H16F4O2S
Molecular Weight324.34 g/mol
Exact Mass324.08
IUPAC Name2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane
SMILESCCSc1c(F)cc(C(F)OC2CCCCO2)c(F)c1F
InChIInChI=1S/C14H16F4O2S/c1-2-21-13-9(15)7-8(11(16)12(13)17)14(18)20-10-5-3-4-6-19-10/h7,10,14H,2-6H2,1H3
InChIKeyZDOJELYHERIXPP-UHFFFAOYSA-N
XLogP4.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane?
The IUPAC name of 2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane (CID 88720869) is 2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane.
What is the SMILES notation for 2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane?
The canonical SMILES for 2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane is CCSc1c(F)cc(C(F)OC2CCCCO2)c(F)c1F.
What is the InChIKey of 2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane?
The InChIKey is ZDOJELYHERIXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O2S/c1-2-21-13-9(15)7-8(11(16)12(13)17)14(18)20-10-5-3-4-6-19-10/h7,10,14H,2-6H2,1H3.
What are the key properties of 2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane?
2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane has a molecular weight of 324.34 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylsulfanyl-2,3,5-trifluorophenyl)-fluoromethoxy]oxane is sourced from PubChem (CID 88720869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).