methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate

C6H4Br2O3S — CID 2777613

IUPACmethyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate
SMILESCOC(=O)c1sc(Br)c(Br)c1O
InChIInChI=1S/C6H4Br2O3S/c1-11-6(10)4-3(9)2(7)5(8)12-4/h9H,1H3
InChIKeyBRIPHJFDXWRHAV-UHFFFAOYSA-N
MW315.97 g/mol
LogP2.77
Rot. Bonds1

About methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate

methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate (PubChem CID 2777613) has the molecular formula C6H4Br2O3S and a molecular weight of 315.97 g/mol. Its IUPAC name is methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate
PubChem CID2777613
Molecular FormulaC6H4Br2O3S
Molecular Weight315.97 g/mol
Exact Mass313.82
IUPAC Namemethyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate
SMILESCOC(=O)c1sc(Br)c(Br)c1O
InChIInChI=1S/C6H4Br2O3S/c1-11-6(10)4-3(9)2(7)5(8)12-4/h9H,1H3
InChIKeyBRIPHJFDXWRHAV-UHFFFAOYSA-N
XLogP2.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.97
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate?
The IUPAC name of methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate (CID 2777613) is methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate.
What is the SMILES notation for methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate?
The canonical SMILES for methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate is COC(=O)c1sc(Br)c(Br)c1O.
What is the InChIKey of methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate?
The InChIKey is BRIPHJFDXWRHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br2O3S/c1-11-6(10)4-3(9)2(7)5(8)12-4/h9H,1H3.
What are the key properties of methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate?
methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate has a molecular weight of 315.97 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate is sourced from PubChem (CID 2777613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).