4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane

C20H23FO2S — CID 54463489

IUPAC4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane
SMILESCCc1ccc(Sc2cc(F)cc(C3(OC)CCOCC3)c2)cc1
InChIInChI=1S/C20H23FO2S/c1-3-15-4-6-18(7-5-15)24-19-13-16(12-17(21)14-19)20(22-2)8-10-23-11-9-20/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyHQDWJZNXHIYHRH-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.19
Rot. Bonds5

About 4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane

4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane (PubChem CID 54463489) has the molecular formula C20H23FO2S and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane
PubChem CID54463489
Molecular FormulaC20H23FO2S
Molecular Weight346.47 g/mol
Exact Mass346.14
IUPAC Name4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane
SMILESCCc1ccc(Sc2cc(F)cc(C3(OC)CCOCC3)c2)cc1
InChIInChI=1S/C20H23FO2S/c1-3-15-4-6-18(7-5-15)24-19-13-16(12-17(21)14-19)20(22-2)8-10-23-11-9-20/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyHQDWJZNXHIYHRH-UHFFFAOYSA-N
XLogP5.19
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 ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane (CID 54463489) is 4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane is CCc1ccc(Sc2cc(F)cc(C3(OC)CCOCC3)c2)cc1.
What is the InChIKey of 4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane?
The InChIKey is HQDWJZNXHIYHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO2S/c1-3-15-4-6-18(7-5-15)24-19-13-16(12-17(21)14-19)20(22-2)8-10-23-11-9-20/h4-7,12-14H,3,8-11H2,1-2H3.
What are the key properties of 4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane?
4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane has a molecular weight of 346.47 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane is sourced from PubChem (CID 54463489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).