4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane

C20H23FO2S — CID 57199807

IUPAC4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane
SMILESCOC1(c2cc(F)cc(SC(C)c3ccccc3)c2)CCOCC1
InChIInChI=1S/C20H23FO2S/c1-15(16-6-4-3-5-7-16)24-19-13-17(12-18(21)14-19)20(22-2)8-10-23-11-9-20/h3-7,12-15H,8-11H2,1-2H3
InChIKeyNAKQEFJJYJYSPM-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.33
Rot. Bonds5

About 4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane

4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane (PubChem CID 57199807) has the molecular formula C20H23FO2S and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane
PubChem CID57199807
Molecular FormulaC20H23FO2S
Molecular Weight346.47 g/mol
Exact Mass346.14
IUPAC Name4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane
SMILESCOC1(c2cc(F)cc(SC(C)c3ccccc3)c2)CCOCC1
InChIInChI=1S/C20H23FO2S/c1-15(16-6-4-3-5-7-16)24-19-13-17(12-18(21)14-19)20(22-2)8-10-23-11-9-20/h3-7,12-15H,8-11H2,1-2H3
InChIKeyNAKQEFJJYJYSPM-UHFFFAOYSA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane (CID 57199807) is 4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane is COC1(c2cc(F)cc(SC(C)c3ccccc3)c2)CCOCC1.
What is the InChIKey of 4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane?
The InChIKey is NAKQEFJJYJYSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO2S/c1-15(16-6-4-3-5-7-16)24-19-13-17(12-18(21)14-19)20(22-2)8-10-23-11-9-20/h3-7,12-15H,8-11H2,1-2H3.
What are the key properties of 4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane?
4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane has a molecular weight of 346.47 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane is sourced from PubChem (CID 57199807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).