ethyl 4-bromo-3-thiophen-2-ylbut-2-enoate

C10H11BrO2S — CID 66725880

IUPACethyl 4-bromo-3-thiophen-2-ylbut-2-enoate
SMILESCCOC(=O)C=C(CBr)c1cccs1
InChIInChI=1S/C10H11BrO2S/c1-2-13-10(12)6-8(7-11)9-4-3-5-14-9/h3-6H,2,7H2,1H3
InChIKeyIUAQXXXKZRKNTK-UHFFFAOYSA-N
MW275.17 g/mol
LogP3.09
Rot. Bonds4

About ethyl 4-bromo-3-thiophen-2-ylbut-2-enoate

ethyl 4-bromo-3-thiophen-2-ylbut-2-enoate (PubChem CID 66725880) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is ethyl 4-bromo-3-thiophen-2-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-thiophen-2-ylbut-2-enoate
PubChem CID66725880
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Nameethyl 4-bromo-3-thiophen-2-ylbut-2-enoate
SMILESCCOC(=O)C=C(CBr)c1cccs1
InChIInChI=1S/C10H11BrO2S/c1-2-13-10(12)6-8(7-11)9-4-3-5-14-9/h3-6H,2,7H2,1H3
InChIKeyIUAQXXXKZRKNTK-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate
CID 11207797
2-[(E)-1-bromopent-2-en-2-yl]thiophene
CID 126676876
3-thiophen-2-ylpent-2-enoic acid
CID 61333342
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
lithium;bis(trimethylsilyl)azanide;ethyl 2-thiophen-2-ylbut-2-enoate
CID 173369707
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
ethyl 4-(1-thiophen-2-ylprop-1-enyl)benzoate
CID 90711977
ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate
CID 66895070
ethyl thiophene-2-carboxylate;2-phenylthiophene
CID 173392308

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-thiophen-2-ylbut-2-enoate?
The IUPAC name of ethyl 4-bromo-3-thiophen-2-ylbut-2-enoate (CID 66725880) is ethyl 4-bromo-3-thiophen-2-ylbut-2-enoate.
What is the SMILES notation for ethyl 4-bromo-3-thiophen-2-ylbut-2-enoate?
The canonical SMILES for ethyl 4-bromo-3-thiophen-2-ylbut-2-enoate is CCOC(=O)C=C(CBr)c1cccs1.
What is the InChIKey of ethyl 4-bromo-3-thiophen-2-ylbut-2-enoate?
The InChIKey is IUAQXXXKZRKNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c1-2-13-10(12)6-8(7-11)9-4-3-5-14-9/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 4-bromo-3-thiophen-2-ylbut-2-enoate?
ethyl 4-bromo-3-thiophen-2-ylbut-2-enoate has a molecular weight of 275.17 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-thiophen-2-ylbut-2-enoate is sourced from PubChem (CID 66725880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).