methyl 4,5-dibromothiophene-2-carboxylate

C6H4Br2O2S — CID 2727707

IUPACmethyl 4,5-dibromothiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C6H4Br2O2S/c1-10-6(9)4-2-3(7)5(8)11-4/h2H,1H3
InChIKeyURPMSPAEAVFKCO-UHFFFAOYSA-N
MW299.97 g/mol
LogP3.06
Rot. Bonds1

About methyl 4,5-dibromothiophene-2-carboxylate

methyl 4,5-dibromothiophene-2-carboxylate (PubChem CID 2727707) has the molecular formula C6H4Br2O2S and a molecular weight of 299.97 g/mol. Its IUPAC name is methyl 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dibromothiophene-2-carboxylate
PubChem CID2727707
Molecular FormulaC6H4Br2O2S
Molecular Weight299.97 g/mol
Exact Mass297.83
IUPAC Namemethyl 4,5-dibromothiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C6H4Br2O2S/c1-10-6(9)4-2-3(7)5(8)11-4/h2H,1H3
InChIKeyURPMSPAEAVFKCO-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.97
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of methyl 4,5-dibromothiophene-2-carboxylate (CID 2727707) is methyl 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for methyl 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for methyl 4,5-dibromothiophene-2-carboxylate is COC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of methyl 4,5-dibromothiophene-2-carboxylate?
The InChIKey is URPMSPAEAVFKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br2O2S/c1-10-6(9)4-2-3(7)5(8)11-4/h2H,1H3.
What are the key properties of methyl 4,5-dibromothiophene-2-carboxylate?
methyl 4,5-dibromothiophene-2-carboxylate has a molecular weight of 299.97 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 2727707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).