3-hydroxy-2H-1-benzothiophene-3-carboxylic acid

C9H8O3S — CID 82399650

IUPAC3-hydroxy-2H-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1(O)CSc2ccccc21
InChIInChI=1S/C9H8O3S/c10-8(11)9(12)5-13-7-4-2-1-3-6(7)9/h1-4,12H,5H2,(H,10,11)
InChIKeyAEKDLKAUYGMGKE-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.06
Rot. Bonds1

About 3-hydroxy-2H-1-benzothiophene-3-carboxylic acid

3-hydroxy-2H-1-benzothiophene-3-carboxylic acid (PubChem CID 82399650) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-hydroxy-2H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-2H-1-benzothiophene-3-carboxylic acid
PubChem CID82399650
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name3-hydroxy-2H-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1(O)CSc2ccccc21
InChIInChI=1S/C9H8O3S/c10-8(11)9(12)5-13-7-4-2-1-3-6(7)9/h1-4,12H,5H2,(H,10,11)
InChIKeyAEKDLKAUYGMGKE-UHFFFAOYSA-N
XLogP1.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 3-hydroxy-2H-1-benzothiophene-3-carboxylic acid (CID 82399650) is 3-hydroxy-2H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 3-hydroxy-2H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 3-hydroxy-2H-1-benzothiophene-3-carboxylic acid is O=C(O)C1(O)CSc2ccccc21.
What is the InChIKey of 3-hydroxy-2H-1-benzothiophene-3-carboxylic acid?
The InChIKey is AEKDLKAUYGMGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-8(11)9(12)5-13-7-4-2-1-3-6(7)9/h1-4,12H,5H2,(H,10,11).
What are the key properties of 3-hydroxy-2H-1-benzothiophene-3-carboxylic acid?
3-hydroxy-2H-1-benzothiophene-3-carboxylic acid has a molecular weight of 196.23 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 82399650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).