(5-formylthiophen-2-yl) propanoate

C8H8O3S — CID 90706669

IUPAC(5-formylthiophen-2-yl) propanoate
SMILESCCC(=O)Oc1ccc(C=O)s1
InChIInChI=1S/C8H8O3S/c1-2-7(10)11-8-4-3-6(5-9)12-8/h3-5H,2H2,1H3
InChIKeyRKMVRZCIFQFYFT-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.88
Rot. Bonds3

About (5-formylthiophen-2-yl) propanoate

(5-formylthiophen-2-yl) propanoate (PubChem CID 90706669) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is (5-formylthiophen-2-yl) propanoate.

Molecular Properties

Compound Name(5-formylthiophen-2-yl) propanoate
PubChem CID90706669
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name(5-formylthiophen-2-yl) propanoate
SMILESCCC(=O)Oc1ccc(C=O)s1
InChIInChI=1S/C8H8O3S/c1-2-7(10)11-8-4-3-6(5-9)12-8/h3-5H,2H2,1H3
InChIKeyRKMVRZCIFQFYFT-UHFFFAOYSA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-formylthiophen-2-yl) propanoate?
The IUPAC name of (5-formylthiophen-2-yl) propanoate (CID 90706669) is (5-formylthiophen-2-yl) propanoate.
What is the SMILES notation for (5-formylthiophen-2-yl) propanoate?
The canonical SMILES for (5-formylthiophen-2-yl) propanoate is CCC(=O)Oc1ccc(C=O)s1.
What is the InChIKey of (5-formylthiophen-2-yl) propanoate?
The InChIKey is RKMVRZCIFQFYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c1-2-7(10)11-8-4-3-6(5-9)12-8/h3-5H,2H2,1H3.
What are the key properties of (5-formylthiophen-2-yl) propanoate?
(5-formylthiophen-2-yl) propanoate has a molecular weight of 184.22 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formylthiophen-2-yl) propanoate is sourced from PubChem (CID 90706669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).