methyl 3-(1-iodoethyl)thiophene-2-carboxylate

C8H9IO2S — CID 54326212

IUPACmethyl 3-(1-iodoethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C(C)I
InChIInChI=1S/C8H9IO2S/c1-5(9)6-3-4-12-7(6)8(10)11-2/h3-5H,1-2H3
InChIKeySVCRFFKCMWNUAC-UHFFFAOYSA-N
MW296.13 g/mol
LogP3.03
Rot. Bonds2

About methyl 3-(1-iodoethyl)thiophene-2-carboxylate

methyl 3-(1-iodoethyl)thiophene-2-carboxylate (PubChem CID 54326212) has the molecular formula C8H9IO2S and a molecular weight of 296.13 g/mol. Its IUPAC name is methyl 3-(1-iodoethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-iodoethyl)thiophene-2-carboxylate
PubChem CID54326212
Molecular FormulaC8H9IO2S
Molecular Weight296.13 g/mol
Exact Mass295.94
IUPAC Namemethyl 3-(1-iodoethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C(C)I
InChIInChI=1S/C8H9IO2S/c1-5(9)6-3-4-12-7(6)8(10)11-2/h3-5H,1-2H3
InChIKeySVCRFFKCMWNUAC-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 3-(trideuteriomethyl)thiophene-2-carboxylate
CID 155662295
methyl 3-carbonochloridothioyloxythiophene-2-carboxylate
CID 21291808
2-methoxycarbonylthiophene-3-diazonium
CID 2780248
methyl 3-(3-methylbutan-2-ylsulfamoyl)thiophene-2-carboxylate
CID 78836894
methyl 3-[(2-bromo-3-methylbutanoyl)amino]thiophene-2-carboxylate
CID 43130541
methyl 3-(S-amino-N-methylsulfonimidoyl)thiophene-2-carboxylate
CID 156531143
methyl 2-acetylthiophene-3-carboxylate
CID 13447179
methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate
CID 171884696

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-iodoethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(1-iodoethyl)thiophene-2-carboxylate (CID 54326212) is methyl 3-(1-iodoethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(1-iodoethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(1-iodoethyl)thiophene-2-carboxylate is COC(=O)c1sccc1C(C)I.
What is the InChIKey of methyl 3-(1-iodoethyl)thiophene-2-carboxylate?
The InChIKey is SVCRFFKCMWNUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IO2S/c1-5(9)6-3-4-12-7(6)8(10)11-2/h3-5H,1-2H3.
What are the key properties of methyl 3-(1-iodoethyl)thiophene-2-carboxylate?
methyl 3-(1-iodoethyl)thiophene-2-carboxylate has a molecular weight of 296.13 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-iodoethyl)thiophene-2-carboxylate is sourced from PubChem (CID 54326212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).