2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid

C16H16O3S — CID 133239287

IUPAC2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESCOC(Cc1ccccc1Sc1ccccc1)C(=O)O
InChIInChI=1S/C16H16O3S/c1-19-14(16(17)18)11-12-7-5-6-10-15(12)20-13-8-3-2-4-9-13/h2-10,14H,11H2,1H3,(H,17,18)
InChIKeyUOEFKPPTQUTCGF-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.48
Rot. Bonds6

About 2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid

2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid (PubChem CID 133239287) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid
PubChem CID133239287
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESCOC(Cc1ccccc1Sc1ccccc1)C(=O)O
InChIInChI=1S/C16H16O3S/c1-19-14(16(17)18)11-12-7-5-6-10-15(12)20-13-8-3-2-4-9-13/h2-10,14H,11H2,1H3,(H,17,18)
InChIKeyUOEFKPPTQUTCGF-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

(2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid
CID 100549910
(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549683
(2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549442
(2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549730
(2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549506
3-(2-iodophenyl)-2-methoxypropanoic acid
CID 70425557
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100523970
2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133241337
(2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100553982
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
3-(4-hydroxynaphthalen-1-yl)-2-methoxypropanoic acid
CID 18003437

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid (CID 133239287) is 2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid is COC(Cc1ccccc1Sc1ccccc1)C(=O)O.
What is the InChIKey of 2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid?
The InChIKey is UOEFKPPTQUTCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-19-14(16(17)18)11-12-7-5-6-10-15(12)20-13-8-3-2-4-9-13/h2-10,14H,11H2,1H3,(H,17,18).
What are the key properties of 2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid?
2-methoxy-3-(2-phenylsulfanylphenyl)propanoic 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 2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 133239287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).