3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid

C11H12O3S — CID 117199028

IUPAC3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
SMILESO=C(O)CCC1Cc2c(O)cccc2S1
InChIInChI=1S/C11H12O3S/c12-9-2-1-3-10-8(9)6-7(15-10)4-5-11(13)14/h1-3,7,12H,4-6H2,(H,13,14)
InChIKeyCXUWJFLVOWVSGE-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.27
Rot. Bonds3

About 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid

3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid (PubChem CID 117199028) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
PubChem CID117199028
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
SMILESO=C(O)CCC1Cc2c(O)cccc2S1
InChIInChI=1S/C11H12O3S/c12-9-2-1-3-10-8(9)6-7(15-10)4-5-11(13)14/h1-3,7,12H,4-6H2,(H,13,14)
InChIKeyCXUWJFLVOWVSGE-UHFFFAOYSA-N
XLogP2.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid (CID 117199028) is 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid is O=C(O)CCC1Cc2c(O)cccc2S1.
What is the InChIKey of 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
The InChIKey is CXUWJFLVOWVSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c12-9-2-1-3-10-8(9)6-7(15-10)4-5-11(13)14/h1-3,7,12H,4-6H2,(H,13,14).
What are the key properties of 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid has a molecular weight of 224.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 117199028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).