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

C11H12O3S — CID 117201392

IUPAC3-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
SMILESO=C(O)CCC1Cc2cc(O)ccc2S1
InChIInChI=1S/C11H12O3S/c12-8-1-3-10-7(5-8)6-9(15-10)2-4-11(13)14/h1,3,5,9,12H,2,4,6H2,(H,13,14)
InChIKeyZHBTWFSKWHHBJN-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.27
Rot. Bonds3

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

3-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid (PubChem CID 117201392) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
PubChem CID117201392
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name3-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
SMILESO=C(O)CCC1Cc2cc(O)ccc2S1
InChIInChI=1S/C11H12O3S/c12-8-1-3-10-7(5-8)6-9(15-10)2-4-11(13)14/h1,3,5,9,12H,2,4,6H2,(H,13,14)
InChIKeyZHBTWFSKWHHBJN-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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Related Compounds

2-(3-aminopropyl)-2,3-dihydro-1-benzothiophen-5-ol
CID 117201381
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486
3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
CID 117199028
2-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
CID 117201387
3-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-1-yl)propanoic acid
CID 167179396
1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one
CID 117200982
1-(5-fluoro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one
CID 117200980
6-(2,3-dihydro-1-benzothiophen-2-yl)hexan-3-one
CID 79224746
3-(5-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-1-amine
CID 117201027
4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid
CID 117381950
2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid
CID 79227316
N-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine
CID 117200613

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of 3-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid (CID 117201392) is 3-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for 3-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid is O=C(O)CCC1Cc2cc(O)ccc2S1.
What is the InChIKey of 3-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
The InChIKey is ZHBTWFSKWHHBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c12-8-1-3-10-7(5-8)6-9(15-10)2-4-11(13)14/h1,3,5,9,12H,2,4,6H2,(H,13,14).
What are the key properties of 3-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
3-(5-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-(5-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 117201392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).