4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane

C26H27FO2S — CID 19106767

IUPAC4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(Sc3ccc(C(C)c4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C26H27FO2S/c1-19(20-6-10-23(27)11-7-20)21-8-12-24(13-9-21)30-25-5-3-4-22(18-25)26(28-2)14-16-29-17-15-26/h3-13,18-19H,14-17H2,1-2H3
InChIKeyBRKDNQXUDGPJDQ-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.78
Rot. Bonds6

About 4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane

4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane (PubChem CID 19106767) has the molecular formula C26H27FO2S and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane
PubChem CID19106767
Molecular FormulaC26H27FO2S
Molecular Weight422.57 g/mol
Exact Mass422.17
IUPAC Name4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(Sc3ccc(C(C)c4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C26H27FO2S/c1-19(20-6-10-23(27)11-7-20)21-8-12-24(13-9-21)30-25-5-3-4-22(18-25)26(28-2)14-16-29-17-15-26/h3-13,18-19H,14-17H2,1-2H3
InChIKeyBRKDNQXUDGPJDQ-UHFFFAOYSA-N
XLogP6.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane (CID 19106767) is 4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane is COC1(c2cccc(Sc3ccc(C(C)c4ccc(F)cc4)cc3)c2)CCOCC1.
What is the InChIKey of 4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
The InChIKey is BRKDNQXUDGPJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO2S/c1-19(20-6-10-23(27)11-7-20)21-8-12-24(13-9-21)30-25-5-3-4-22(18-25)26(28-2)14-16-29-17-15-26/h3-13,18-19H,14-17H2,1-2H3.
What are the key properties of 4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane has a molecular weight of 422.57 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1-(4-fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane is sourced from PubChem (CID 19106767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).