methyl 3-(bromomethyl)thiophene-2-carboxylate

C7H7BrO2S — CID 10537693

IUPACmethyl 3-(bromomethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CBr
InChIInChI=1S/C7H7BrO2S/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,4H2,1H3
InChIKeyINQCGTXAYKWHGH-UHFFFAOYSA-N
MW235.10 g/mol
LogP2.43
Rot. Bonds2

About methyl 3-(bromomethyl)thiophene-2-carboxylate

methyl 3-(bromomethyl)thiophene-2-carboxylate (PubChem CID 10537693) has the molecular formula C7H7BrO2S and a molecular weight of 235.10 g/mol. Its IUPAC name is methyl 3-(bromomethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)thiophene-2-carboxylate
PubChem CID10537693
Molecular FormulaC7H7BrO2S
Molecular Weight235.10 g/mol
Exact Mass233.94
IUPAC Namemethyl 3-(bromomethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CBr
InChIInChI=1S/C7H7BrO2S/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,4H2,1H3
InChIKeyINQCGTXAYKWHGH-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(bromomethyl)thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(bromomethyl)thiophene-2-carboxylate (CID 10537693) is methyl 3-(bromomethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(bromomethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(bromomethyl)thiophene-2-carboxylate is COC(=O)c1sccc1CBr.
What is the InChIKey of methyl 3-(bromomethyl)thiophene-2-carboxylate?
The InChIKey is INQCGTXAYKWHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2S/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,4H2,1H3.
What are the key properties of methyl 3-(bromomethyl)thiophene-2-carboxylate?
methyl 3-(bromomethyl)thiophene-2-carboxylate has a molecular weight of 235.10 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)thiophene-2-carboxylate is sourced from PubChem (CID 10537693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).