ethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate

C9H9BrO2S — CID 139230911

IUPACethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1sccc1Br
InChIInChI=1S/C9H9BrO2S/c1-2-12-9(11)4-3-8-7(10)5-6-13-8/h3-6H,2H2,1H3/b4-3+
InChIKeyXMGQRNDUAYOMCM-ONEGZZNKSA-N
MW261.14 g/mol
LogP3.09
Rot. Bonds3

About ethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate

ethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate (PubChem CID 139230911) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is ethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate
PubChem CID139230911
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Nameethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1sccc1Br
InChIInChI=1S/C9H9BrO2S/c1-2-12-9(11)4-3-8-7(10)5-6-13-8/h3-6H,2H2,1H3/b4-3+
InChIKeyXMGQRNDUAYOMCM-ONEGZZNKSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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butyl (E)-3-thiophen-2-ylprop-2-enoate
CID 11816644
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CID 12129173
ethyl (Z)-2-fluoro-3-thiophen-2-ylprop-2-enoate
CID 23650593
methyl (Z)-2-fluoro-3-thiophen-2-ylprop-2-enoate
CID 134852800
ethyl (Z)-3-fluoro-3-thiophen-2-ylprop-2-enoate
CID 138978244
ethyl (2E)-3-(4-bromo(2-thienyl))-2-cyanoprop-2-enoate
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CID 11298325

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate (CID 139230911) is ethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1sccc1Br.
What is the InChIKey of ethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate?
The InChIKey is XMGQRNDUAYOMCM-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H9BrO2S/c1-2-12-9(11)4-3-8-7(10)5-6-13-8/h3-6H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate?
ethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate has a molecular weight of 261.14 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-bromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 139230911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).