3-(5-formylthiophen-2-yl)propanoic acid

C8H8O3S — CID 15115397

IUPAC3-(5-formylthiophen-2-yl)propanoic acid
SMILESO=Cc1ccc(CCC(=O)O)s1
InChIInChI=1S/C8H8O3S/c9-5-7-2-1-6(12-7)3-4-8(10)11/h1-2,5H,3-4H2,(H,10,11)
InChIKeyYKQLBIXXZJAFPT-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.58
Rot. Bonds4

About 3-(5-formylthiophen-2-yl)propanoic acid

3-(5-formylthiophen-2-yl)propanoic acid (PubChem CID 15115397) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is 3-(5-formylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-formylthiophen-2-yl)propanoic acid
PubChem CID15115397
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name3-(5-formylthiophen-2-yl)propanoic acid
SMILESO=Cc1ccc(CCC(=O)O)s1
InChIInChI=1S/C8H8O3S/c9-5-7-2-1-6(12-7)3-4-8(10)11/h1-2,5H,3-4H2,(H,10,11)
InChIKeyYKQLBIXXZJAFPT-UHFFFAOYSA-N
XLogP1.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-formylthiophen-2-yl)propanoic acid?
The IUPAC name of 3-(5-formylthiophen-2-yl)propanoic acid (CID 15115397) is 3-(5-formylthiophen-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-formylthiophen-2-yl)propanoic acid?
The canonical SMILES for 3-(5-formylthiophen-2-yl)propanoic acid is O=Cc1ccc(CCC(=O)O)s1.
What is the InChIKey of 3-(5-formylthiophen-2-yl)propanoic acid?
The InChIKey is YKQLBIXXZJAFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c9-5-7-2-1-6(12-7)3-4-8(10)11/h1-2,5H,3-4H2,(H,10,11).
What are the key properties of 3-(5-formylthiophen-2-yl)propanoic acid?
3-(5-formylthiophen-2-yl)propanoic acid has a molecular weight of 184.22 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-formylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 15115397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).