2,3-dihydro-1-benzothiophene-3-carboxylic acid

C9H8O2S — CID 54594261

IUPAC2,3-dihydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1CSc2ccccc21
InChIInChI=1S/C9H8O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H,10,11)
InChIKeyFDHVMZWQPQMDSU-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.96
Rot. Bonds1

About 2,3-dihydro-1-benzothiophene-3-carboxylic acid

2,3-dihydro-1-benzothiophene-3-carboxylic acid (PubChem CID 54594261) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophene-3-carboxylic acid
PubChem CID54594261
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Name2,3-dihydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1CSc2ccccc21
InChIInChI=1S/C9H8O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H,10,11)
InChIKeyFDHVMZWQPQMDSU-UHFFFAOYSA-N
XLogP1.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2,3-dihydro-1-benzothiophene-3-carboxylic acid (CID 54594261) is 2,3-dihydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2,3-dihydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2,3-dihydro-1-benzothiophene-3-carboxylic acid is O=C(O)C1CSc2ccccc21.
What is the InChIKey of 2,3-dihydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is FDHVMZWQPQMDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H,10,11).
What are the key properties of 2,3-dihydro-1-benzothiophene-3-carboxylic acid?
2,3-dihydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 180.23 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 54594261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).