6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid

C9H4BrClO2S — CID 841819

IUPAC6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(Br)ccc2c1Cl
InChIInChI=1S/C9H4BrClO2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)
InChIKeyYTGVICLKMKCFAJ-UHFFFAOYSA-N
MW291.55 g/mol
LogP4.02
Rot. Bonds1

About 6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid

6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 841819) has the molecular formula C9H4BrClO2S and a molecular weight of 291.55 g/mol. Its IUPAC name is 6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID841819
Molecular FormulaC9H4BrClO2S
Molecular Weight291.55 g/mol
Exact Mass289.88
IUPAC Name6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(Br)ccc2c1Cl
InChIInChI=1S/C9H4BrClO2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)
InChIKeyYTGVICLKMKCFAJ-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid (CID 841819) is 6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cc(Br)ccc2c1Cl.
What is the InChIKey of 6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is YTGVICLKMKCFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClO2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13).
What are the key properties of 6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid?
6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 291.55 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 841819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).