methyl 3-iodothiophene-2-carboxylate

C6H5IO2S — CID 2759869

IUPACmethyl 3-iodothiophene-2-carboxylate
SMILESCOC(=O)c1sccc1I
InChIInChI=1S/C6H5IO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3
InChIKeyOQVZCJDXKDUWDY-UHFFFAOYSA-N
MW268.07 g/mol
LogP2.14
Rot. Bonds1

About methyl 3-iodothiophene-2-carboxylate

methyl 3-iodothiophene-2-carboxylate (PubChem CID 2759869) has the molecular formula C6H5IO2S and a molecular weight of 268.07 g/mol. Its IUPAC name is methyl 3-iodothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-iodothiophene-2-carboxylate
PubChem CID2759869
Molecular FormulaC6H5IO2S
Molecular Weight268.07 g/mol
Exact Mass267.91
IUPAC Namemethyl 3-iodothiophene-2-carboxylate
SMILESCOC(=O)c1sccc1I
InChIInChI=1S/C6H5IO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3
InChIKeyOQVZCJDXKDUWDY-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.07
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-iodothiophene-2-carboxylate?
The IUPAC name of methyl 3-iodothiophene-2-carboxylate (CID 2759869) is methyl 3-iodothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-iodothiophene-2-carboxylate?
The canonical SMILES for methyl 3-iodothiophene-2-carboxylate is COC(=O)c1sccc1I.
What is the InChIKey of methyl 3-iodothiophene-2-carboxylate?
The InChIKey is OQVZCJDXKDUWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3.
What are the key properties of methyl 3-iodothiophene-2-carboxylate?
methyl 3-iodothiophene-2-carboxylate has a molecular weight of 268.07 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodothiophene-2-carboxylate is sourced from PubChem (CID 2759869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).