(E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid

C7H5BrO2S — CID 2059999

IUPAC(E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C7H5BrO2S/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+
InChIKeyUNAWXLDSXIIUFC-DUXPYHPUSA-N
MW233.09 g/mol
LogP2.61
Rot. Bonds2

About (E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid

(E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid (PubChem CID 2059999) has the molecular formula C7H5BrO2S and a molecular weight of 233.09 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid
PubChem CID2059999
Molecular FormulaC7H5BrO2S
Molecular Weight233.09 g/mol
Exact Mass231.92
IUPAC Name(E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C7H5BrO2S/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+
InChIKeyUNAWXLDSXIIUFC-DUXPYHPUSA-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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Related Compounds

3-(2-Thienyl)acrylic acid
CID 735981
(2E)-3-(4-Bromo-2-thienyl)-2-propenoic acid
CID 5708462
(2E)-3-(3-Bromo-2-thienyl)-2-propenoic acid
CID 19995950
3-Thiophen-2-ylprop-2-enoic acid
CID 92868
(E)-3-(5-Methylthiophen-2-YL)acrylic acid
CID 2060001
2-Mercapto-3-thien-2-ylpropenoic acid
CID 71375342
(2E)-3-(2-bromothiophen-3-yl)prop-2-enoic acid
CID 21813557
(2E,4E)-5-thiophen-2-ylpenta-2,4-dienoic acid
CID 10921111
2-Propenoic acid, 2-mercapto-3-(2-thienyl)-
CID 10330074
(E)-3-(5-fluorothiophen-2-yl)prop-2-enoic acid
CID 137443087
3-(5-Fluorothiophen-2-yl)prop-2-enoic acid
CID 173786614
3-(5-bromothiophen-2-yl)prop-2-enoic Acid
CID 3565592

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid (CID 2059999) is (E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid?
The InChIKey is UNAWXLDSXIIUFC-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H5BrO2S/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid?
(E)-3-(5-bromothiophen-2-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 (E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 2059999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).