5-(bromomethyl)-1-benzothiophene-2-carboxylic acid

C10H7BrO2S — CID 19994692

IUPAC5-(bromomethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CBr)ccc2s1
InChIInChI=1S/C10H7BrO2S/c11-5-6-1-2-8-7(3-6)4-9(14-8)10(12)13/h1-4H,5H2,(H,12,13)
InChIKeyXIMSTNNUIWDLAT-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.49
Rot. Bonds2

About 5-(bromomethyl)-1-benzothiophene-2-carboxylic acid

5-(bromomethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 19994692) has the molecular formula C10H7BrO2S and a molecular weight of 271.14 g/mol. Its IUPAC name is 5-(bromomethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(bromomethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID19994692
Molecular FormulaC10H7BrO2S
Molecular Weight271.14 g/mol
Exact Mass269.94
IUPAC Name5-(bromomethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CBr)ccc2s1
InChIInChI=1S/C10H7BrO2S/c11-5-6-1-2-8-7(3-6)4-9(14-8)10(12)13/h1-4H,5H2,(H,12,13)
InChIKeyXIMSTNNUIWDLAT-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(bromomethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-(bromomethyl)-1-benzothiophene-2-carboxylic acid (CID 19994692) is 5-(bromomethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-(bromomethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-(bromomethyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2cc(CBr)ccc2s1.
What is the InChIKey of 5-(bromomethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is XIMSTNNUIWDLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2S/c11-5-6-1-2-8-7(3-6)4-9(14-8)10(12)13/h1-4H,5H2,(H,12,13).
What are the key properties of 5-(bromomethyl)-1-benzothiophene-2-carboxylic acid?
5-(bromomethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 271.14 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 19994692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).