3-iodothiophene-2-carboxylic acid

C5H3IO2S — CID 2759376

IUPAC3-iodothiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1I
InChIInChI=1S/C5H3IO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
InChIKeyMTGLHUXETAKGDB-UHFFFAOYSA-N
MW254.05 g/mol
LogP2.05
Rot. Bonds1

About 3-iodothiophene-2-carboxylic acid

3-iodothiophene-2-carboxylic acid (PubChem CID 2759376) has the molecular formula C5H3IO2S and a molecular weight of 254.05 g/mol. Its IUPAC name is 3-iodothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-iodothiophene-2-carboxylic acid
PubChem CID2759376
Molecular FormulaC5H3IO2S
Molecular Weight254.05 g/mol
Exact Mass253.89
IUPAC Name3-iodothiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1I
InChIInChI=1S/C5H3IO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
InChIKeyMTGLHUXETAKGDB-UHFFFAOYSA-N
XLogP2.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.05
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodothiophene-2-carboxylic acid?
The IUPAC name of 3-iodothiophene-2-carboxylic acid (CID 2759376) is 3-iodothiophene-2-carboxylic acid.
What is the SMILES notation for 3-iodothiophene-2-carboxylic acid?
The canonical SMILES for 3-iodothiophene-2-carboxylic acid is O=C(O)c1sccc1I.
What is the InChIKey of 3-iodothiophene-2-carboxylic acid?
The InChIKey is MTGLHUXETAKGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3IO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8).
What are the key properties of 3-iodothiophene-2-carboxylic acid?
3-iodothiophene-2-carboxylic acid has a molecular weight of 254.05 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodothiophene-2-carboxylic acid is sourced from PubChem (CID 2759376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).