2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid

C12H13FO2S — CID 117199862

IUPAC2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CSc2cccc(F)c21
InChIInChI=1S/C12H13FO2S/c1-12(2,11(14)15)7-6-16-9-5-3-4-8(13)10(7)9/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyLDXJTVLEZYUMAZ-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.13
Rot. Bonds2

About 2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid

2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid (PubChem CID 117199862) has the molecular formula C12H13FO2S and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
PubChem CID117199862
Molecular FormulaC12H13FO2S
Molecular Weight240.30 g/mol
Exact Mass240.06
IUPAC Name2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CSc2cccc(F)c21
InChIInChI=1S/C12H13FO2S/c1-12(2,11(14)15)7-6-16-9-5-3-4-8(13)10(7)9/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyLDXJTVLEZYUMAZ-UHFFFAOYSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic 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 2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid (CID 117199862) is 2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)C1CSc2cccc(F)c21.
What is the InChIKey of 2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The InChIKey is LDXJTVLEZYUMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2S/c1-12(2,11(14)15)7-6-16-9-5-3-4-8(13)10(7)9/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid?
2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid has a molecular weight of 240.30 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117199862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).