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

C8H8O3S — CID 20613593

IUPAC3-(2-formylthiophen-3-yl)propanoic acid
SMILESO=Cc1sccc1CCC(=O)O
InChIInChI=1S/C8H8O3S/c9-5-7-6(3-4-12-7)1-2-8(10)11/h3-5H,1-2H2,(H,10,11)
InChIKeyMCWWBKPROHMODP-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.58
Rot. Bonds4

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

3-(2-formylthiophen-3-yl)propanoic acid (PubChem CID 20613593) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is 3-(2-formylthiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-formylthiophen-3-yl)propanoic acid
PubChem CID20613593
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name3-(2-formylthiophen-3-yl)propanoic acid
SMILESO=Cc1sccc1CCC(=O)O
InChIInChI=1S/C8H8O3S/c9-5-7-6(3-4-12-7)1-2-8(10)11/h3-5H,1-2H2,(H,10,11)
InChIKeyMCWWBKPROHMODP-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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Related Compounds

(2-formylthiophen-3-yl)methyl carbamate
CID 20613575
3-[3-(3-amino-3-oxopropyl)thiophen-2-yl]propanoic acid
CID 57051208
5-(2-chlorothiophen-3-yl)pentanoic acid
CID 175926039
3-(2-formyl-5-hydroxyphenyl)propanoic acid
CID 117284284
3-(5-formylthiophen-2-yl)propanoic acid
CID 15115397
2-formylthiophene-3-carboxylate
CID 40659665
3-[2-(2-sulfanylethyl)phenyl]propanoic acid
CID 130239903
3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid
CID 117197851
3-[2-fluoro-4-[(5-formyl-4-methoxythiophen-2-yl)methoxy]phenyl]propanoic acid
CID 141296713
3-(2-amino-3-hydroxyphenyl)propanoic acid
CID 131073372
2-(2-methylthiophen-3-yl)acetic acid
CID 768693
3-(5-thiophen-2-yl-1H-pyrazol-4-yl)propanoic acid
CID 39096230

Frequently Asked Questions

What is the IUPAC name of 3-(2-formylthiophen-3-yl)propanoic acid?
The IUPAC name of 3-(2-formylthiophen-3-yl)propanoic acid (CID 20613593) is 3-(2-formylthiophen-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-formylthiophen-3-yl)propanoic acid?
The canonical SMILES for 3-(2-formylthiophen-3-yl)propanoic acid is O=Cc1sccc1CCC(=O)O.
What is the InChIKey of 3-(2-formylthiophen-3-yl)propanoic acid?
The InChIKey is MCWWBKPROHMODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c9-5-7-6(3-4-12-7)1-2-8(10)11/h3-5H,1-2H2,(H,10,11).
What are the key properties of 3-(2-formylthiophen-3-yl)propanoic acid?
3-(2-formylthiophen-3-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-(2-formylthiophen-3-yl)propanoic acid is sourced from PubChem (CID 20613593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).