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

C13H15BrO2S — CID 117199877

IUPAC3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1CSc2cccc(Br)c21)C(=O)O
InChIInChI=1S/C13H15BrO2S/c1-13(2,12(15)16)6-8-7-17-10-5-3-4-9(14)11(8)10/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyGYESDFIOMBNZLV-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.14
Rot. Bonds3

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

3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid (PubChem CID 117199877) has the molecular formula C13H15BrO2S and a molecular weight of 315.23 g/mol. Its IUPAC name is 3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
PubChem CID117199877
Molecular FormulaC13H15BrO2S
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1CSc2cccc(Br)c21)C(=O)O
InChIInChI=1S/C13H15BrO2S/c1-13(2,12(15)16)6-8-7-17-10-5-3-4-9(14)11(8)10/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyGYESDFIOMBNZLV-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde
CID 117199804
2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 117199847
3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
CID 117202459
2-(4-hydroxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 117200338
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid
CID 79220900
3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 117198725
3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
CID 117199872
3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117199030
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899475
3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid
CID 117200176
3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid
CID 79206798
3-(1-ethyl-4-methyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid
CID 117199628

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid (CID 117199877) is 3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid is CC(C)(CC1CSc2cccc(Br)c21)C(=O)O.
What is the InChIKey of 3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid?
The InChIKey is GYESDFIOMBNZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2S/c1-13(2,12(15)16)6-8-7-17-10-5-3-4-9(14)11(8)10/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid?
3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid has a molecular weight of 315.23 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117199877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).