2-(2-ethoxy-5-sulfanylphenyl)propanoic acid

C11H14O3S — CID 134658458

IUPAC2-(2-ethoxy-5-sulfanylphenyl)propanoic acid
SMILESCCOc1ccc(S)cc1C(C)C(=O)O
InChIInChI=1S/C11H14O3S/c1-3-14-10-5-4-8(15)6-9(10)7(2)11(12)13/h4-7,15H,3H2,1-2H3,(H,12,13)
InChIKeyBGXYXSNPHJJSMF-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.56
Rot. Bonds4

About 2-(2-ethoxy-5-sulfanylphenyl)propanoic acid

2-(2-ethoxy-5-sulfanylphenyl)propanoic acid (PubChem CID 134658458) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(2-ethoxy-5-sulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-ethoxy-5-sulfanylphenyl)propanoic acid
PubChem CID134658458
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-(2-ethoxy-5-sulfanylphenyl)propanoic acid
SMILESCCOc1ccc(S)cc1C(C)C(=O)O
InChIInChI=1S/C11H14O3S/c1-3-14-10-5-4-8(15)6-9(10)7(2)11(12)13/h4-7,15H,3H2,1-2H3,(H,12,13)
InChIKeyBGXYXSNPHJJSMF-UHFFFAOYSA-N
XLogP2.56
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxy-4-methoxyphenyl)propanoic acid
CID 117321879
2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
CID 117340664
(2S)-2-amino-2-(2-ethoxy-5-methylphenyl)acetic acid
CID 7016959
3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid
CID 116852954
2-ethoxy-5-sulfanylbenzaldehyde
CID 155017600
2-[5-(fluoromethyl)-2-methoxyphenyl]propanoic acid
CID 84679029
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 84752900
(2R)-2-(2-phenylmethoxyphenyl)propanoic acid
CID 129363475
methyl 2-(3,4-diethoxyphenyl)propanoate
CID 55071930
2-(2-ethoxyphenoxy)propanoic acid
CID 16771653

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-5-sulfanylphenyl)propanoic acid?
The IUPAC name of 2-(2-ethoxy-5-sulfanylphenyl)propanoic acid (CID 134658458) is 2-(2-ethoxy-5-sulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-(2-ethoxy-5-sulfanylphenyl)propanoic acid?
The canonical SMILES for 2-(2-ethoxy-5-sulfanylphenyl)propanoic acid is CCOc1ccc(S)cc1C(C)C(=O)O.
What is the InChIKey of 2-(2-ethoxy-5-sulfanylphenyl)propanoic acid?
The InChIKey is BGXYXSNPHJJSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-3-14-10-5-4-8(15)6-9(10)7(2)11(12)13/h4-7,15H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-(2-ethoxy-5-sulfanylphenyl)propanoic acid?
2-(2-ethoxy-5-sulfanylphenyl)propanoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-5-sulfanylphenyl)propanoic acid is sourced from PubChem (CID 134658458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).