4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane

C24H23FO2S2 — CID 19106801

IUPAC4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(Sc3ccc(Sc4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C24H23FO2S2/c1-26-24(13-15-27-16-14-24)18-3-2-4-23(17-18)29-22-11-9-21(10-12-22)28-20-7-5-19(25)6-8-20/h2-12,17H,13-16H2,1H3
InChIKeyGHHQITUQYFDKPE-UHFFFAOYSA-N
MW426.58 g/mol
LogP6.78
Rot. Bonds6

About 4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane

4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane (PubChem CID 19106801) has the molecular formula C24H23FO2S2 and a molecular weight of 426.58 g/mol. Its IUPAC name is 4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane
PubChem CID19106801
Molecular FormulaC24H23FO2S2
Molecular Weight426.58 g/mol
Exact Mass426.11
IUPAC Name4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(Sc3ccc(Sc4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C24H23FO2S2/c1-26-24(13-15-27-16-14-24)18-3-2-4-23(17-18)29-22-11-9-21(10-12-22)28-20-7-5-19(25)6-8-20/h2-12,17H,13-16H2,1H3
InChIKeyGHHQITUQYFDKPE-UHFFFAOYSA-N
XLogP6.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane (CID 19106801) is 4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane is COC1(c2cccc(Sc3ccc(Sc4ccc(F)cc4)cc3)c2)CCOCC1.
What is the InChIKey of 4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane?
The InChIKey is GHHQITUQYFDKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO2S2/c1-26-24(13-15-27-16-14-24)18-3-2-4-23(17-18)29-22-11-9-21(10-12-22)28-20-7-5-19(25)6-8-20/h2-12,17H,13-16H2,1H3.
What are the key properties of 4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane?
4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane has a molecular weight of 426.58 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane is sourced from PubChem (CID 19106801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).