2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane

C14H16F4O2S — CID 13075315

IUPAC2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane
SMILESCCSc1c(F)c(F)c(COC2CCCCO2)c(F)c1F
InChIInChI=1S/C14H16F4O2S/c1-2-21-14-12(17)10(15)8(11(16)13(14)18)7-20-9-5-3-4-6-19-9/h9H,2-7H2,1H3
InChIKeyFCEJHXZLFNQOGX-UHFFFAOYSA-N
MW324.34 g/mol
LogP4.40
Rot. Bonds5

About 2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane

2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane (PubChem CID 13075315) has the molecular formula C14H16F4O2S and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane.

Molecular Properties

Compound Name2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane
PubChem CID13075315
Molecular FormulaC14H16F4O2S
Molecular Weight324.34 g/mol
Exact Mass324.08
IUPAC Name2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane
SMILESCCSc1c(F)c(F)c(COC2CCCCO2)c(F)c1F
InChIInChI=1S/C14H16F4O2S/c1-2-21-14-12(17)10(15)8(11(16)13(14)18)7-20-9-5-3-4-6-19-9/h9H,2-7H2,1H3
InChIKeyFCEJHXZLFNQOGX-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
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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Related Compounds

2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane
CID 14423027
2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane
CID 90457640
2-[(2-methylsulfanylphenyl)methoxy]oxane
CID 156806048
magnesium;2-ethoxyoxane;dichloride
CID 158421621
2-[(3-fluorophenyl)methoxy]oxane
CID 22446153
2-octacosoxyoxane
CID 11214102
2-[(3,5-dimethoxyphenyl)methoxy]oxane
CID 173090369
2-(3-methylpentoxy)oxane
CID 14309360
2-hex-2-ynoxyoxane
CID 11041365
2-[(2R)-2-methylpentoxy]oxane
CID 57327472
2-(4-ethoxybut-2-ynoxy)oxane
CID 68529463
2-(oxan-2-yloxymethyl)pyrimidine
CID 154401140

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane?
The IUPAC name of 2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane (CID 13075315) is 2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane.
What is the SMILES notation for 2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane?
The canonical SMILES for 2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane is CCSc1c(F)c(F)c(COC2CCCCO2)c(F)c1F.
What is the InChIKey of 2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane?
The InChIKey is FCEJHXZLFNQOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O2S/c1-2-21-14-12(17)10(15)8(11(16)13(14)18)7-20-9-5-3-4-6-19-9/h9H,2-7H2,1H3.
What are the key properties of 2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane?
2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane has a molecular weight of 324.34 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane is sourced from PubChem (CID 13075315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).