2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid

C26H28O5S2 — CID 143243275

IUPAC2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid
SMILESCSOc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C26H28O5S2/c1-32-31-24-12-10-23(11-13-24)30-16-14-19-2-4-21(5-3-19)18-25(26(28)29)33-17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
InChIKeyIHWXWHTYAUXKAJ-UHFFFAOYSA-N
MW484.64 g/mol
LogP5.64
Rot. Bonds13

About 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid

2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid (PubChem CID 143243275) has the molecular formula C26H28O5S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid
PubChem CID143243275
Molecular FormulaC26H28O5S2
Molecular Weight484.64 g/mol
Exact Mass484.14
IUPAC Name2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid
SMILESCSOc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C26H28O5S2/c1-32-31-24-12-10-23(11-13-24)30-16-14-19-2-4-21(5-3-19)18-25(26(28)29)33-17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
InChIKeyIHWXWHTYAUXKAJ-UHFFFAOYSA-N
XLogP5.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid
CID 154176759
2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid
CID 145470513
prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 87500760
S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate
CID 11643158
2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid
CID 70031381
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid
CID 25094683
trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 59798411
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
1-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-N-[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065478
2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid
CID 104646827

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid?
The IUPAC name of 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid (CID 143243275) is 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid is CSOc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid?
The InChIKey is IHWXWHTYAUXKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5S2/c1-32-31-24-12-10-23(11-13-24)30-16-14-19-2-4-21(5-3-19)18-25(26(28)29)33-17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29).
What are the key properties of 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid?
2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid has a molecular weight of 484.64 g/mol, XLogP of 5.64, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid is sourced from PubChem (CID 143243275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).