ethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate

C8H11BrO2S — CID 68615446

IUPACethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate
SMILESCCOC(=O)C1SC=CC1(C)Br
InChIInChI=1S/C8H11BrO2S/c1-3-11-7(10)6-8(2,9)4-5-12-6/h4-6H,3H2,1-2H3
InChIKeyLBOXWTPOLNPOFQ-UHFFFAOYSA-N
MW251.14 g/mol
LogP2.33
Rot. Bonds2

About ethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate

ethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate (PubChem CID 68615446) has the molecular formula C8H11BrO2S and a molecular weight of 251.14 g/mol. Its IUPAC name is ethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate
PubChem CID68615446
Molecular FormulaC8H11BrO2S
Molecular Weight251.14 g/mol
Exact Mass249.97
IUPAC Nameethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate
SMILESCCOC(=O)C1SC=CC1(C)Br
InChIInChI=1S/C8H11BrO2S/c1-3-11-7(10)6-8(2,9)4-5-12-6/h4-6H,3H2,1-2H3
InChIKeyLBOXWTPOLNPOFQ-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate?
The IUPAC name of ethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate (CID 68615446) is ethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate is CCOC(=O)C1SC=CC1(C)Br.
What is the InChIKey of ethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate?
The InChIKey is LBOXWTPOLNPOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2S/c1-3-11-7(10)6-8(2,9)4-5-12-6/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate?
ethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate has a molecular weight of 251.14 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-3-methyl-2H-thiophene-2-carboxylate is sourced from PubChem (CID 68615446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).