methyl 5-bromothiophene-2-carboxylate

C6H5BrO2S — CID 605713

IUPACmethyl 5-bromothiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Br)s1
InChIInChI=1S/C6H5BrO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,1H3
InChIKeyQLWUHAQCKDHUNL-UHFFFAOYSA-N
MW221.07 g/mol
LogP2.30
Rot. Bonds1

About methyl 5-bromothiophene-2-carboxylate

methyl 5-bromothiophene-2-carboxylate (PubChem CID 605713) has the molecular formula C6H5BrO2S and a molecular weight of 221.07 g/mol. Its IUPAC name is methyl 5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromothiophene-2-carboxylate
PubChem CID605713
Molecular FormulaC6H5BrO2S
Molecular Weight221.07 g/mol
Exact Mass219.92
IUPAC Namemethyl 5-bromothiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Br)s1
InChIInChI=1S/C6H5BrO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,1H3
InChIKeyQLWUHAQCKDHUNL-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.07
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromothiophene-2-carboxylate?
The IUPAC name of methyl 5-bromothiophene-2-carboxylate (CID 605713) is methyl 5-bromothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromothiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromothiophene-2-carboxylate is COC(=O)c1ccc(Br)s1.
What is the InChIKey of methyl 5-bromothiophene-2-carboxylate?
The InChIKey is QLWUHAQCKDHUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,1H3.
What are the key properties of methyl 5-bromothiophene-2-carboxylate?
methyl 5-bromothiophene-2-carboxylate has a molecular weight of 221.07 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromothiophene-2-carboxylate is sourced from PubChem (CID 605713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).