3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid

C16H16O3S — CID 133240979

IUPAC3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
SMILESCOc1ccccc1CC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C16H16O3S/c1-19-14-10-6-5-7-12(14)11-15(16(17)18)20-13-8-3-2-4-9-13/h2-10,15H,11H2,1H3,(H,17,18)
InChIKeyHSFIEXZGJXVSSZ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.48
Rot. Bonds6

About 3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid

3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid (PubChem CID 133240979) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
PubChem CID133240979
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
SMILESCOc1ccccc1CC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C16H16O3S/c1-19-14-10-6-5-7-12(14)11-15(16(17)18)20-13-8-3-2-4-9-13/h2-10,15H,11H2,1H3,(H,17,18)
InChIKeyHSFIEXZGJXVSSZ-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
CID 100547414
(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
CID 100543923
methyl 3-[2-(methoxymethoxy)phenyl]-2-phenylsulfanylpropanoate
CID 174405028
2-(2-methoxyphenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240977
1-(2-methoxyphenyl)-3-phenylsulfanylpropan-2-ol
CID 65142108
4-hydroxy-2-[(2-methoxyphenyl)methyl]butanoic acid
CID 79419076
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
CID 79422266
(2S)-3-(5-chloro-2-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100537924
2-(3-hydroxy-2-phenylsulfanylpropyl)-6-methoxyphenol
CID 14468411
3-chloro-4-(2-methoxyphenyl)butan-2-one
CID 82185002

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid?
The IUPAC name of 3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid (CID 133240979) is 3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid?
The canonical SMILES for 3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid is COc1ccccc1CC(Sc1ccccc1)C(=O)O.
What is the InChIKey of 3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid?
The InChIKey is HSFIEXZGJXVSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-19-14-10-6-5-7-12(14)11-15(16(17)18)20-13-8-3-2-4-9-13/h2-10,15H,11H2,1H3,(H,17,18).
What are the key properties of 3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid?
3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid has a molecular weight of 288.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid is sourced from PubChem (CID 133240979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).