3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid

C12H16O3S — CID 43091577

IUPAC3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid
SMILESCCOc1ccccc1CSCCC(=O)O
InChIInChI=1S/C12H16O3S/c1-2-15-11-6-4-3-5-10(11)9-16-8-7-12(13)14/h3-6H,2,7-9H2,1H3,(H,13,14)
InChIKeyAKLFSNKPTVMGMS-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.79
Rot. Bonds7

About 3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid

3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid (PubChem CID 43091577) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid
PubChem CID43091577
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid
SMILESCCOc1ccccc1CSCCC(=O)O
InChIInChI=1S/C12H16O3S/c1-2-15-11-6-4-3-5-10(11)9-16-8-7-12(13)14/h3-6H,2,7-9H2,1H3,(H,13,14)
InChIKeyAKLFSNKPTVMGMS-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 112781326
1-ethoxy-2-(methylsulfanylmethyl)benzene
CID 130225008
3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 3239663
3-[[2-(2-ethoxyphenyl)acetyl]amino]propanoic acid
CID 68548212
4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid
CID 43352356
3-(2-ethoxyphenyl)-2,2-dimethylpropanoic acid
CID 82286918
3-[3-(2-ethoxyphenyl)propanoylamino]propanoic acid
CID 43170647
2-amino-3-(2-ethoxyphenyl)propanoic acid
CID 4241494
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
3-(quinolin-4-ylmethylsulfanyl)propanoic acid
CID 79235628
(2-ethoxyphenyl) 3-(2-ethoxyphenyl)propanoate
CID 176892707
3-(2-ethoxy-5-phenylphenyl)propanoic acid
CID 83969109

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid (CID 43091577) is 3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid is CCOc1ccccc1CSCCC(=O)O.
What is the InChIKey of 3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid?
The InChIKey is AKLFSNKPTVMGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-2-15-11-6-4-3-5-10(11)9-16-8-7-12(13)14/h3-6H,2,7-9H2,1H3,(H,13,14).
What are the key properties of 3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid?
3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43091577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).