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

C13H16O3S — CID 117199030

IUPAC3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1Cc2c(O)cccc2S1)C(=O)O
InChIInChI=1S/C13H16O3S/c1-13(2,12(15)16)7-8-6-9-10(14)4-3-5-11(9)17-8/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyZIIWODPBDIQQDA-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.91
Rot. Bonds3

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

3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117199030) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117199030
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1Cc2c(O)cccc2S1)C(=O)O
InChIInChI=1S/C13H16O3S/c1-13(2,12(15)16)7-8-6-9-10(14)4-3-5-11(9)17-8/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyZIIWODPBDIQQDA-UHFFFAOYSA-N
XLogP2.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid (CID 117199030) is 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid is CC(C)(CC1Cc2c(O)cccc2S1)C(=O)O.
What is the InChIKey of 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is ZIIWODPBDIQQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-13(2,12(15)16)7-8-6-9-10(14)4-3-5-11(9)17-8/h3-5,8,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 252.33 g/mol, XLogP of 2.91, 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)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117199030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).