2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid

C29H26O3S2 — CID 70031381

IUPAC2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(OCCc2ccc(Sc3ccccc3)cc2)cc1)Sc1ccccc1
InChIInChI=1S/C29H26O3S2/c30-29(31)28(34-26-9-5-2-6-10-26)21-23-11-15-24(16-12-23)32-20-19-22-13-17-27(18-14-22)33-25-7-3-1-4-8-25/h1-18,28H,19-21H2,(H,30,31)
InChIKeyZLXSKHVRGJGRRS-UHFFFAOYSA-N
MW486.66 g/mol
LogP7.25
Rot. Bonds11

About 2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid

2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid (PubChem CID 70031381) has the molecular formula C29H26O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid
PubChem CID70031381
Molecular FormulaC29H26O3S2
Molecular Weight486.66 g/mol
Exact Mass486.13
IUPAC Name2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(OCCc2ccc(Sc3ccccc3)cc2)cc1)Sc1ccccc1
InChIInChI=1S/C29H26O3S2/c30-29(31)28(34-26-9-5-2-6-10-26)21-23-11-15-24(16-12-23)32-20-19-22-13-17-27(18-14-22)33-25-7-3-1-4-8-25/h1-18,28H,19-21H2,(H,30,31)
InChIKeyZLXSKHVRGJGRRS-UHFFFAOYSA-N
XLogP7.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid
CID 133241111
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid
CID 100536004
3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid
CID 154176759
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
3-phenyl-2-phenylsulfanylpropanoate
CID 57371558
2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid
CID 143243275
3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
CID 60794909
2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid
CID 131723785
[4-(2-phenylethoxy)phenyl]methyl carbamate
CID 141040425

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid (CID 70031381) is 2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid is O=C(O)C(Cc1ccc(OCCc2ccc(Sc3ccccc3)cc2)cc1)Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid?
The InChIKey is ZLXSKHVRGJGRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O3S2/c30-29(31)28(34-26-9-5-2-6-10-26)21-23-11-15-24(16-12-23)32-20-19-22-13-17-27(18-14-22)33-25-7-3-1-4-8-25/h1-18,28H,19-21H2,(H,30,31).
What are the key properties of 2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid?
2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid has a molecular weight of 486.66 g/mol, XLogP of 7.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 70031381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).