2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid

C11H12O3S — CID 117201387

IUPAC2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
SMILESCC(C(=O)O)C1Cc2cc(O)ccc2S1
InChIInChI=1S/C11H12O3S/c1-6(11(13)14)10-5-7-4-8(12)2-3-9(7)15-10/h2-4,6,10,12H,5H2,1H3,(H,13,14)
InChIKeyCYMKUUSOGWSDEL-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.13
Rot. Bonds2

About 2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid

2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid (PubChem CID 117201387) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
PubChem CID117201387
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
SMILESCC(C(=O)O)C1Cc2cc(O)ccc2S1
InChIInChI=1S/C11H12O3S/c1-6(11(13)14)10-5-7-4-8(12)2-3-9(7)15-10/h2-4,6,10,12H,5H2,1H3,(H,13,14)
InChIKeyCYMKUUSOGWSDEL-UHFFFAOYSA-N
XLogP2.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of 2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid (CID 117201387) is 2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for 2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid is CC(C(=O)O)C1Cc2cc(O)ccc2S1.
What is the InChIKey of 2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
The InChIKey is CYMKUUSOGWSDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-6(11(13)14)10-5-7-4-8(12)2-3-9(7)15-10/h2-4,6,10,12H,5H2,1H3,(H,13,14).
What are the key properties of 2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid has a molecular weight of 224.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 117201387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).