prop-2-enyl 3-bromothiophene-2-carboxylate

C8H7BrO2S — CID 78902259

IUPACprop-2-enyl 3-bromothiophene-2-carboxylate
SMILESC=CCOC(=O)c1sccc1Br
InChIInChI=1S/C8H7BrO2S/c1-2-4-11-8(10)7-6(9)3-5-12-7/h2-3,5H,1,4H2
InChIKeyXMUASBWPYFKGLJ-UHFFFAOYSA-N
MW247.11 g/mol
LogP2.85
Rot. Bonds3

About prop-2-enyl 3-bromothiophene-2-carboxylate

prop-2-enyl 3-bromothiophene-2-carboxylate (PubChem CID 78902259) has the molecular formula C8H7BrO2S and a molecular weight of 247.11 g/mol. Its IUPAC name is prop-2-enyl 3-bromothiophene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-bromothiophene-2-carboxylate
PubChem CID78902259
Molecular FormulaC8H7BrO2S
Molecular Weight247.11 g/mol
Exact Mass245.94
IUPAC Nameprop-2-enyl 3-bromothiophene-2-carboxylate
SMILESC=CCOC(=O)c1sccc1Br
InChIInChI=1S/C8H7BrO2S/c1-2-4-11-8(10)7-6(9)3-5-12-7/h2-3,5H,1,4H2
InChIKeyXMUASBWPYFKGLJ-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl thenoate
CID 79340
Ethyl 2-thenoate
CID 76052
3-Bromothiophene-2-carboxylic acid
CID 2739688
Methyl 3-bromothiophene-2-carboxylate
CID 2740074
Methyl 4,5-dibromothiophene-2-carboxylate
CID 2727707
Methyl 5-bromothiophene-2-carboxylate
CID 605713
Ethyl 5-bromothiophene-2-carboxylate
CID 605723
Thiophene-2-carboxylic anhydride
CID 3680768
Methyl 5-(bromomethyl)thiophene-2-carboxylate
CID 11424851
Butyl 2-thenoate
CID 91997
Methyl 3-iodothiophene-2-carboxylate
CID 2759869
Methyl 4-bromo-5-methylthiophene-2-carboxylate
CID 18536848

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-bromothiophene-2-carboxylate?
The IUPAC name of prop-2-enyl 3-bromothiophene-2-carboxylate (CID 78902259) is prop-2-enyl 3-bromothiophene-2-carboxylate.
What is the SMILES notation for prop-2-enyl 3-bromothiophene-2-carboxylate?
The canonical SMILES for prop-2-enyl 3-bromothiophene-2-carboxylate is C=CCOC(=O)c1sccc1Br.
What is the InChIKey of prop-2-enyl 3-bromothiophene-2-carboxylate?
The InChIKey is XMUASBWPYFKGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2S/c1-2-4-11-8(10)7-6(9)3-5-12-7/h2-3,5H,1,4H2.
What are the key properties of prop-2-enyl 3-bromothiophene-2-carboxylate?
prop-2-enyl 3-bromothiophene-2-carboxylate has a molecular weight of 247.11 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-bromothiophene-2-carboxylate is sourced from PubChem (CID 78902259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).