4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane

C25H24ClFO2S — CID 19106806

IUPAC4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(Sc3ccc(Cc4ccc(F)cc4)c(Cl)c3)c2)CCOCC1
InChIInChI=1S/C25H24ClFO2S/c1-28-25(11-13-29-14-12-25)20-3-2-4-22(16-20)30-23-10-7-19(24(26)17-23)15-18-5-8-21(27)9-6-18/h2-10,16-17H,11-15H2,1H3
InChIKeyYBXRDJGCFGYMRU-UHFFFAOYSA-N
MW442.98 g/mol
LogP6.87
Rot. Bonds6

About 4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane

4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane (PubChem CID 19106806) has the molecular formula C25H24ClFO2S and a molecular weight of 442.98 g/mol. Its IUPAC name is 4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
PubChem CID19106806
Molecular FormulaC25H24ClFO2S
Molecular Weight442.98 g/mol
Exact Mass442.12
IUPAC Name4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(Sc3ccc(Cc4ccc(F)cc4)c(Cl)c3)c2)CCOCC1
InChIInChI=1S/C25H24ClFO2S/c1-28-25(11-13-29-14-12-25)20-3-2-4-22(16-20)30-23-10-7-19(24(26)17-23)15-18-5-8-21(27)9-6-18/h2-10,16-17H,11-15H2,1H3
InChIKeyYBXRDJGCFGYMRU-UHFFFAOYSA-N
XLogP6.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.98
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane (CID 19106806) is 4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane is COC1(c2cccc(Sc3ccc(Cc4ccc(F)cc4)c(Cl)c3)c2)CCOCC1.
What is the InChIKey of 4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
The InChIKey is YBXRDJGCFGYMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFO2S/c1-28-25(11-13-29-14-12-25)20-3-2-4-22(16-20)30-23-10-7-19(24(26)17-23)15-18-5-8-21(27)9-6-18/h2-10,16-17H,11-15H2,1H3.
What are the key properties of 4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane has a molecular weight of 442.98 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane is sourced from PubChem (CID 19106806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).