1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol

C26H27FO3S — CID 19106794

IUPAC1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol
SMILESCOC1(c2cccc(Sc3ccc(C(C)(O)c4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C26H27FO3S/c1-25(28,19-6-10-22(27)11-7-19)20-8-12-23(13-9-20)31-24-5-3-4-21(18-24)26(29-2)14-16-30-17-15-26/h3-13,18,28H,14-17H2,1-2H3
InChIKeyYDLMQPWLZJPMQI-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.88
Rot. Bonds6

About 1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol

1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol (PubChem CID 19106794) has the molecular formula C26H27FO3S and a molecular weight of 438.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol
PubChem CID19106794
Molecular FormulaC26H27FO3S
Molecular Weight438.56 g/mol
Exact Mass438.17
IUPAC Name1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol
SMILESCOC1(c2cccc(Sc3ccc(C(C)(O)c4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C26H27FO3S/c1-25(28,19-6-10-22(27)11-7-19)20-8-12-23(13-9-20)31-24-5-3-4-21(18-24)26(29-2)14-16-30-17-15-26/h3-13,18,28H,14-17H2,1-2H3
InChIKeyYDLMQPWLZJPMQI-UHFFFAOYSA-N
XLogP5.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol?
The IUPAC name of 1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol (CID 19106794) is 1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol?
The canonical SMILES for 1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol is COC1(c2cccc(Sc3ccc(C(C)(O)c4ccc(F)cc4)cc3)c2)CCOCC1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol?
The InChIKey is YDLMQPWLZJPMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO3S/c1-25(28,19-6-10-22(27)11-7-19)20-8-12-23(13-9-20)31-24-5-3-4-21(18-24)26(29-2)14-16-30-17-15-26/h3-13,18,28H,14-17H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol?
1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol has a molecular weight of 438.56 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol is sourced from PubChem (CID 19106794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).