3-(4-bromothiophen-3-yl)prop-2-enoic acid

C7H5BrO2S — CID 79602888

IUPAC3-(4-bromothiophen-3-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cscc1Br
InChIInChI=1S/C7H5BrO2S/c8-6-4-11-3-5(6)1-2-7(9)10/h1-4H,(H,9,10)
InChIKeyUIOORTHQFDBDRO-UHFFFAOYSA-N
MW233.09 g/mol
LogP2.61
Rot. Bonds2

About 3-(4-bromothiophen-3-yl)prop-2-enoic acid

3-(4-bromothiophen-3-yl)prop-2-enoic acid (PubChem CID 79602888) has the molecular formula C7H5BrO2S and a molecular weight of 233.09 g/mol. Its IUPAC name is 3-(4-bromothiophen-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-bromothiophen-3-yl)prop-2-enoic acid
PubChem CID79602888
Molecular FormulaC7H5BrO2S
Molecular Weight233.09 g/mol
Exact Mass231.92
IUPAC Name3-(4-bromothiophen-3-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cscc1Br
InChIInChI=1S/C7H5BrO2S/c8-6-4-11-3-5(6)1-2-7(9)10/h1-4H,(H,9,10)
InChIKeyUIOORTHQFDBDRO-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-bromothiophen-3-yl)prop-2-enoic acid (CID 79602888) is 3-(4-bromothiophen-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-bromothiophen-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-bromothiophen-3-yl)prop-2-enoic acid is O=C(O)C=Cc1cscc1Br.
What is the InChIKey of 3-(4-bromothiophen-3-yl)prop-2-enoic acid?
The InChIKey is UIOORTHQFDBDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO2S/c8-6-4-11-3-5(6)1-2-7(9)10/h1-4H,(H,9,10).
What are the key properties of 3-(4-bromothiophen-3-yl)prop-2-enoic acid?
3-(4-bromothiophen-3-yl)prop-2-enoic acid has a molecular weight of 233.09 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-3-yl)prop-2-enoic acid is sourced from PubChem (CID 79602888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).