3-(6-bromo-1-benzothiophen-3-yl)propanoic acid

C11H9BrO2S — CID 117121877

IUPAC3-(6-bromo-1-benzothiophen-3-yl)propanoic acid
SMILESO=C(O)CCc1csc2cc(Br)ccc12
InChIInChI=1S/C11H9BrO2S/c12-8-2-3-9-7(1-4-11(13)14)6-15-10(9)5-8/h2-3,5-6H,1,4H2,(H,13,14)
InChIKeyUNWSPOBHZAYCHT-UHFFFAOYSA-N
MW285.16 g/mol
LogP3.68
Rot. Bonds3

About 3-(6-bromo-1-benzothiophen-3-yl)propanoic acid

3-(6-bromo-1-benzothiophen-3-yl)propanoic acid (PubChem CID 117121877) has the molecular formula C11H9BrO2S and a molecular weight of 285.16 g/mol. Its IUPAC name is 3-(6-bromo-1-benzothiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-bromo-1-benzothiophen-3-yl)propanoic acid
PubChem CID117121877
Molecular FormulaC11H9BrO2S
Molecular Weight285.16 g/mol
Exact Mass283.95
IUPAC Name3-(6-bromo-1-benzothiophen-3-yl)propanoic acid
SMILESO=C(O)CCc1csc2cc(Br)ccc12
InChIInChI=1S/C11H9BrO2S/c12-8-2-3-9-7(1-4-11(13)14)6-15-10(9)5-8/h2-3,5-6H,1,4H2,(H,13,14)
InChIKeyUNWSPOBHZAYCHT-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1-benzothiophen-3-yl)propanoic acid?
The IUPAC name of 3-(6-bromo-1-benzothiophen-3-yl)propanoic acid (CID 117121877) is 3-(6-bromo-1-benzothiophen-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-bromo-1-benzothiophen-3-yl)propanoic acid?
The canonical SMILES for 3-(6-bromo-1-benzothiophen-3-yl)propanoic acid is O=C(O)CCc1csc2cc(Br)ccc12.
What is the InChIKey of 3-(6-bromo-1-benzothiophen-3-yl)propanoic acid?
The InChIKey is UNWSPOBHZAYCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2S/c12-8-2-3-9-7(1-4-11(13)14)6-15-10(9)5-8/h2-3,5-6H,1,4H2,(H,13,14).
What are the key properties of 3-(6-bromo-1-benzothiophen-3-yl)propanoic acid?
3-(6-bromo-1-benzothiophen-3-yl)propanoic acid has a molecular weight of 285.16 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1-benzothiophen-3-yl)propanoic acid is sourced from PubChem (CID 117121877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).