ethyl 3-iodo-4-methylthiophene-2-carboxylate

C8H9IO2S — CID 131132175

IUPACethyl 3-iodo-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1scc(C)c1I
InChIInChI=1S/C8H9IO2S/c1-3-11-8(10)7-6(9)5(2)4-12-7/h4H,3H2,1-2H3
InChIKeyOLYKRUIYYYDDAG-UHFFFAOYSA-N
MW296.13 g/mol
LogP2.84
Rot. Bonds2

About ethyl 3-iodo-4-methylthiophene-2-carboxylate

ethyl 3-iodo-4-methylthiophene-2-carboxylate (PubChem CID 131132175) has the molecular formula C8H9IO2S and a molecular weight of 296.13 g/mol. Its IUPAC name is ethyl 3-iodo-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-4-methylthiophene-2-carboxylate
PubChem CID131132175
Molecular FormulaC8H9IO2S
Molecular Weight296.13 g/mol
Exact Mass295.94
IUPAC Nameethyl 3-iodo-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1scc(C)c1I
InChIInChI=1S/C8H9IO2S/c1-3-11-8(10)7-6(9)5(2)4-12-7/h4H,3H2,1-2H3
InChIKeyOLYKRUIYYYDDAG-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methoxy-4-methylthiophene-2-carboxylate
CID 70658420
ethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate
CID 67661246
ethyl 3-methyl-4-nitrothiophene-2-carboxylate
CID 126513012
ethyl 4-ethyl-3-sulfamoylthiophene-2-carboxylate
CID 18434656
ethyl 3-sulfamoyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434574
ethyl 3-chlorosulfonyl-4-ethylthiophene-2-carboxylate
CID 18434703
propanoyl 3-amino-4-methylthiophene-2-carboxylate
CID 175393544
ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate
CID 71335436
ethyl 4-methyl-1,2-thiazole-5-carboxylate
CID 154075441
3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide
CID 99832809
ethyl 4-ethyl-5-methylthiophene-3-carboxylate
CID 114748154
ethyl 2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate
CID 59636673

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-4-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-iodo-4-methylthiophene-2-carboxylate (CID 131132175) is ethyl 3-iodo-4-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-iodo-4-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-iodo-4-methylthiophene-2-carboxylate is CCOC(=O)c1scc(C)c1I.
What is the InChIKey of ethyl 3-iodo-4-methylthiophene-2-carboxylate?
The InChIKey is OLYKRUIYYYDDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IO2S/c1-3-11-8(10)7-6(9)5(2)4-12-7/h4H,3H2,1-2H3.
What are the key properties of ethyl 3-iodo-4-methylthiophene-2-carboxylate?
ethyl 3-iodo-4-methylthiophene-2-carboxylate has a molecular weight of 296.13 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 131132175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).