4-bromo-5-prop-2-enylthiophene-2-carboxylic acid

C8H7BrO2S — CID 10562414

IUPAC4-bromo-5-prop-2-enylthiophene-2-carboxylic acid
SMILESC=CCc1sc(C(=O)O)cc1Br
InChIInChI=1S/C8H7BrO2S/c1-2-3-6-5(9)4-7(12-6)8(10)11/h2,4H,1,3H2,(H,10,11)
InChIKeyAQBVZZQCJHHHMT-UHFFFAOYSA-N
MW247.11 g/mol
LogP2.94
Rot. Bonds3

About 4-bromo-5-prop-2-enylthiophene-2-carboxylic acid

4-bromo-5-prop-2-enylthiophene-2-carboxylic acid (PubChem CID 10562414) has the molecular formula C8H7BrO2S and a molecular weight of 247.11 g/mol. Its IUPAC name is 4-bromo-5-prop-2-enylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-prop-2-enylthiophene-2-carboxylic acid
PubChem CID10562414
Molecular FormulaC8H7BrO2S
Molecular Weight247.11 g/mol
Exact Mass245.94
IUPAC Name4-bromo-5-prop-2-enylthiophene-2-carboxylic acid
SMILESC=CCc1sc(C(=O)O)cc1Br
InChIInChI=1S/C8H7BrO2S/c1-2-3-6-5(9)4-7(12-6)8(10)11/h2,4H,1,3H2,(H,10,11)
InChIKeyAQBVZZQCJHHHMT-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-propylthiophene-2-carboxylic acid
CID 3843134
4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid
CID 97034609
5-acetyl-4-bromothiophene-2-carboxylic acid
CID 82383222
4-bromo-5-propan-2-ylthiophene-2-carboxylic acid
CID 83671396
4-bromo-5-ethylthiophene-2-carboxylate
CID 7019239
4-fluoro-5-propylthiophene-2-carboxylic acid
CID 22134237
4-chloro-5-ethylthiophene-2-carboxylic acid
CID 83877602
5-prop-2-enylbenzene-1,3-dicarboxylic acid
CID 22022689
4-prop-2-enyl-1H-pyrrole-2-carboxylic acid
CID 67809027
4-bromothieno[2,3-c]pyridine-2-carboxylic acid;ethane
CID 167523093
(2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one
CID 19544992
4-bromo-N-(2-methylbutan-2-yl)-5-propylthiophene-2-carboxamide
CID 17374379

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-prop-2-enylthiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-5-prop-2-enylthiophene-2-carboxylic acid (CID 10562414) is 4-bromo-5-prop-2-enylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-prop-2-enylthiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-prop-2-enylthiophene-2-carboxylic acid is C=CCc1sc(C(=O)O)cc1Br.
What is the InChIKey of 4-bromo-5-prop-2-enylthiophene-2-carboxylic acid?
The InChIKey is AQBVZZQCJHHHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2S/c1-2-3-6-5(9)4-7(12-6)8(10)11/h2,4H,1,3H2,(H,10,11).
What are the key properties of 4-bromo-5-prop-2-enylthiophene-2-carboxylic acid?
4-bromo-5-prop-2-enylthiophene-2-carboxylic acid has a molecular weight of 247.11 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-prop-2-enylthiophene-2-carboxylic acid is sourced from PubChem (CID 10562414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).