methyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate

C8H6Br2O3S — CID 57362687

IUPACmethyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)C(Br)Br)s1
InChIInChI=1S/C8H6Br2O3S/c1-13-8(12)5-3-2-4(14-5)6(11)7(9)10/h2-3,7H,1H3
InChIKeyKUVUJIMMHGKZRC-UHFFFAOYSA-N
MW342.01 g/mol
LogP2.83
Rot. Bonds3

About methyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate

methyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate (PubChem CID 57362687) has the molecular formula C8H6Br2O3S and a molecular weight of 342.01 g/mol. Its IUPAC name is methyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate
PubChem CID57362687
Molecular FormulaC8H6Br2O3S
Molecular Weight342.01 g/mol
Exact Mass339.84
IUPAC Namemethyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)C(Br)Br)s1
InChIInChI=1S/C8H6Br2O3S/c1-13-8(12)5-3-2-4(14-5)6(11)7(9)10/h2-3,7H,1H3
InChIKeyKUVUJIMMHGKZRC-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.01
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydrazine;5-methoxycarbonylthiophene-2-carboxylic acid
CID 159424463
methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
2-O-(2-methoxyphenyl) 5-O-methyl thiophene-2,5-dicarboxylate
CID 87011686
methyl 5-(dimethylamino)thiophene-2-carboxylate
CID 10773874
methyl 5-(ethoxycarbamoyl)thiophene-2-carboxylate
CID 47154054
CID 67009336
CID 67009336
methyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate
CID 144949550
methyl 5-(3-bromopropyl)thiophene-2-carboxylate
CID 10777926
methyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate
CID 55964142
methyl 5-propylthiophene-2-carboxylate
CID 14933665
methyl 3-(2,2-dibromoacetyl)benzoate
CID 87976251
5-aminothiophene-2-carboxamide;methyl 5-aminothiophene-2-carboxylate
CID 158503805

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate (CID 57362687) is methyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)C(Br)Br)s1.
What is the InChIKey of methyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate?
The InChIKey is KUVUJIMMHGKZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2O3S/c1-13-8(12)5-3-2-4(14-5)6(11)7(9)10/h2-3,7H,1H3.
What are the key properties of methyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate?
methyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate has a molecular weight of 342.01 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate is sourced from PubChem (CID 57362687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).