2-(3-formylfuran-2-yl)sulfanylacetic acid

C7H6O4S — CID 87956606

IUPAC2-(3-formylfuran-2-yl)sulfanylacetic acid
SMILESO=Cc1ccoc1SCC(=O)O
InChIInChI=1S/C7H6O4S/c8-3-5-1-2-11-7(5)12-4-6(9)10/h1-3H,4H2,(H,9,10)
InChIKeyKUTZEPBGKPRNSH-UHFFFAOYSA-N
MW186.19 g/mol
LogP1.27
Rot. Bonds4

About 2-(3-formylfuran-2-yl)sulfanylacetic acid

2-(3-formylfuran-2-yl)sulfanylacetic acid (PubChem CID 87956606) has the molecular formula C7H6O4S and a molecular weight of 186.19 g/mol. Its IUPAC name is 2-(3-formylfuran-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-formylfuran-2-yl)sulfanylacetic acid
PubChem CID87956606
Molecular FormulaC7H6O4S
Molecular Weight186.19 g/mol
Exact Mass186.00
IUPAC Name2-(3-formylfuran-2-yl)sulfanylacetic acid
SMILESO=Cc1ccoc1SCC(=O)O
InChIInChI=1S/C7H6O4S/c8-3-5-1-2-11-7(5)12-4-6(9)10/h1-3H,4H2,(H,9,10)
InChIKeyKUTZEPBGKPRNSH-UHFFFAOYSA-N
XLogP1.27
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 51.27
H-Bond Donors ≤ 51
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 2-(3-formylfuran-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(3-formylfuran-2-yl)sulfanylacetic acid (CID 87956606) is 2-(3-formylfuran-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-formylfuran-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(3-formylfuran-2-yl)sulfanylacetic acid is O=Cc1ccoc1SCC(=O)O.
What is the InChIKey of 2-(3-formylfuran-2-yl)sulfanylacetic acid?
The InChIKey is KUTZEPBGKPRNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4S/c8-3-5-1-2-11-7(5)12-4-6(9)10/h1-3H,4H2,(H,9,10).
What are the key properties of 2-(3-formylfuran-2-yl)sulfanylacetic acid?
2-(3-formylfuran-2-yl)sulfanylacetic acid has a molecular weight of 186.19 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 2-(3-formylfuran-2-yl)sulfanylacetic acid is sourced from PubChem (CID 87956606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).