5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid

C9H7BrO2S — CID 83913289

IUPAC5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1CSc2ccc(Br)cc21
InChIInChI=1S/C9H7BrO2S/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-3,7H,4H2,(H,11,12)
InChIKeyICCMRGAKFMVWKF-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.72
Rot. Bonds1

About 5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid

5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid (PubChem CID 83913289) has the molecular formula C9H7BrO2S and a molecular weight of 259.12 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
PubChem CID83913289
Molecular FormulaC9H7BrO2S
Molecular Weight259.12 g/mol
Exact Mass257.94
IUPAC Name5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1CSc2ccc(Br)cc21
InChIInChI=1S/C9H7BrO2S/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-3,7H,4H2,(H,11,12)
InChIKeyICCMRGAKFMVWKF-UHFFFAOYSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 83908153
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
4-amino-6-bromo-3,4-dihydro-2H-thiochromen-3-ol
CID 130137643
(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)methanamine
CID 83912845
5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid
CID 117202283
2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid
CID 119135421
2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid
CID 124686168
2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide
CID 94825241
1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone
CID 154747840
8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
CID 82247533
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
5-bromo-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 115047924

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid (CID 83913289) is 5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid is O=C(O)C1CSc2ccc(Br)cc21.
What is the InChIKey of 5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is ICCMRGAKFMVWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2S/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-3,7H,4H2,(H,11,12).
What are the key properties of 5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 259.12 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 83913289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).