3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid

C8H8O4S — CID 175412594

IUPAC3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid
SMILESO=C(O)CC(=O)OCc1cccs1
InChIInChI=1S/C8H8O4S/c9-7(10)4-8(11)12-5-6-2-1-3-13-6/h1-3H,4-5H2,(H,9,10)
InChIKeyXRUOPCPREAUYPT-UHFFFAOYSA-N
MW200.21 g/mol
LogP1.27
Rot. Bonds4

About 3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid

3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid (PubChem CID 175412594) has the molecular formula C8H8O4S and a molecular weight of 200.21 g/mol. Its IUPAC name is 3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid
PubChem CID175412594
Molecular FormulaC8H8O4S
Molecular Weight200.21 g/mol
Exact Mass200.01
IUPAC Name3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid
SMILESO=C(O)CC(=O)OCc1cccs1
InChIInChI=1S/C8H8O4S/c9-7(10)4-8(11)12-5-6-2-1-3-13-6/h1-3H,4-5H2,(H,9,10)
InChIKeyXRUOPCPREAUYPT-UHFFFAOYSA-N
XLogP1.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid?
The IUPAC name of 3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid (CID 175412594) is 3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid.
What is the SMILES notation for 3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid?
The canonical SMILES for 3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid is O=C(O)CC(=O)OCc1cccs1.
What is the InChIKey of 3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid?
The InChIKey is XRUOPCPREAUYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S/c9-7(10)4-8(11)12-5-6-2-1-3-13-6/h1-3H,4-5H2,(H,9,10).
What are the key properties of 3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid?
3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid has a molecular weight of 200.21 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(thiophen-2-ylmethoxy)propanoic acid is sourced from PubChem (CID 175412594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).