methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate

C11H9BrO2S — CID 21251535

IUPACmethyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1CBr
InChIInChI=1S/C11H9BrO2S/c1-14-11(13)10-8(6-12)7-4-2-3-5-9(7)15-10/h2-5H,6H2,1H3
InChIKeyLJNQYZIGHTUFKC-UHFFFAOYSA-N
MW285.16 g/mol
LogP3.58
Rot. Bonds2

About methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate

methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate (PubChem CID 21251535) has the molecular formula C11H9BrO2S and a molecular weight of 285.16 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate
PubChem CID21251535
Molecular FormulaC11H9BrO2S
Molecular Weight285.16 g/mol
Exact Mass283.95
IUPAC Namemethyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1CBr
InChIInChI=1S/C11H9BrO2S/c1-14-11(13)10-8(6-12)7-4-2-3-5-9(7)15-10/h2-5H,6H2,1H3
InChIKeyLJNQYZIGHTUFKC-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 53.58
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 methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate (CID 21251535) is methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1CBr.
What is the InChIKey of methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is LJNQYZIGHTUFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2S/c1-14-11(13)10-8(6-12)7-4-2-3-5-9(7)15-10/h2-5H,6H2,1H3.
What are the key properties of methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate?
methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 285.16 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 21251535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).