2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid

C14H18O5S — CID 82365852

IUPAC2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid
SMILESCOCCOC(=O)C(C)Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-10(14(17)19-8-7-18-2)20-12-5-3-11(4-6-12)9-13(15)16/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyOJHJEAKZHSMJMU-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.98
Rot. Bonds8

About 2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid

2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid (PubChem CID 82365852) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid
PubChem CID82365852
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid
SMILESCOCCOC(=O)C(C)Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-10(14(17)19-8-7-18-2)20-12-5-3-11(4-6-12)9-13(15)16/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyOJHJEAKZHSMJMU-UHFFFAOYSA-N
XLogP1.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid (CID 82365852) is 2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid is COCCOC(=O)C(C)Sc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid?
The InChIKey is OJHJEAKZHSMJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-10(14(17)19-8-7-18-2)20-12-5-3-11(4-6-12)9-13(15)16/h3-6,10H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid?
2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid has a molecular weight of 298.36 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 82365852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).