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

C12H13FO2S — CID 117198586

IUPAC2-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1Cc2c(F)cccc2S1
InChIInChI=1S/C12H13FO2S/c1-12(2,11(14)15)10-6-7-8(13)4-3-5-9(7)16-10/h3-5,10H,6H2,1-2H3,(H,14,15)
InChIKeyNWJRXJWZZJXXHP-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.95
Rot. Bonds2

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

2-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid (PubChem CID 117198586) 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-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid
PubChem CID117198586
Molecular FormulaC12H13FO2S
Molecular Weight240.30 g/mol
Exact Mass240.06
IUPAC Name2-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1Cc2c(F)cccc2S1
InChIInChI=1S/C12H13FO2S/c1-12(2,11(14)15)10-6-7-8(13)4-3-5-9(7)16-10/h3-5,10H,6H2,1-2H3,(H,14,15)
InChIKeyNWJRXJWZZJXXHP-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid (CID 117198586) is 2-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)C1Cc2c(F)cccc2S1.
What is the InChIKey of 2-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid?
The InChIKey is NWJRXJWZZJXXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2S/c1-12(2,11(14)15)10-6-7-8(13)4-3-5-9(7)16-10/h3-5,10H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid?
2-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid has a molecular weight of 240.30 g/mol, XLogP of 2.95, 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-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117198586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).