ethyl 4-(bromomethyl)thiophene-2-carboxylate

C8H9BrO2S — CID 18789514

IUPACethyl 4-(bromomethyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(CBr)cs1
InChIInChI=1S/C8H9BrO2S/c1-2-11-8(10)7-3-6(4-9)5-12-7/h3,5H,2,4H2,1H3
InChIKeyIDHSLOJYZMSQJO-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.82
Rot. Bonds3

About ethyl 4-(bromomethyl)thiophene-2-carboxylate

ethyl 4-(bromomethyl)thiophene-2-carboxylate (PubChem CID 18789514) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)thiophene-2-carboxylate
PubChem CID18789514
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Nameethyl 4-(bromomethyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(CBr)cs1
InChIInChI=1S/C8H9BrO2S/c1-2-11-8(10)7-3-6(4-9)5-12-7/h3,5H,2,4H2,1H3
InChIKeyIDHSLOJYZMSQJO-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 52.82
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 4-(bromomethyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 4-(bromomethyl)thiophene-2-carboxylate (CID 18789514) is ethyl 4-(bromomethyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(bromomethyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(bromomethyl)thiophene-2-carboxylate is CCOC(=O)c1cc(CBr)cs1.
What is the InChIKey of ethyl 4-(bromomethyl)thiophene-2-carboxylate?
The InChIKey is IDHSLOJYZMSQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-2-11-8(10)7-3-6(4-9)5-12-7/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 4-(bromomethyl)thiophene-2-carboxylate?
ethyl 4-(bromomethyl)thiophene-2-carboxylate has a molecular weight of 249.13 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(bromomethyl)thiophene-2-carboxylate is sourced from PubChem (CID 18789514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).