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

C13H15FO2S — CID 117198595

IUPAC3-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1Cc2c(F)cccc2S1)C(=O)O
InChIInChI=1S/C13H15FO2S/c1-13(2,12(15)16)7-8-6-9-10(14)4-3-5-11(9)17-8/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyDGXHPXZYTMGBBS-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.34
Rot. Bonds3

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

3-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117198595) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117198595
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name3-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1Cc2c(F)cccc2S1)C(=O)O
InChIInChI=1S/C13H15FO2S/c1-13(2,12(15)16)7-8-6-9-10(14)4-3-5-11(9)17-8/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyDGXHPXZYTMGBBS-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid (CID 117198595) is 3-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid is CC(C)(CC1Cc2c(F)cccc2S1)C(=O)O.
What is the InChIKey of 3-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is DGXHPXZYTMGBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c1-13(2,12(15)16)7-8-6-9-10(14)4-3-5-11(9)17-8/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
3-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 254.33 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117198595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).