(2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid

C9H9BrO2S — CID 118432630

IUPAC(2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid
SMILESCC/C(=C\c1cc(Br)cs1)C(=O)O
InChIInChI=1S/C9H9BrO2S/c1-2-6(9(11)12)3-8-4-7(10)5-13-8/h3-5H,2H2,1H3,(H,11,12)/b6-3+
InChIKeyYLGHVSZWEOBFKQ-ZZXKWVIFSA-N
MW261.14 g/mol
LogP3.39
Rot. Bonds3

About (2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid

(2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid (PubChem CID 118432630) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is (2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid
PubChem CID118432630
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name(2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid
SMILESCC/C(=C\c1cc(Br)cs1)C(=O)O
InChIInChI=1S/C9H9BrO2S/c1-2-6(9(11)12)3-8-4-7(10)5-13-8/h3-5H,2H2,1H3,(H,11,12)/b6-3+
InChIKeyYLGHVSZWEOBFKQ-ZZXKWVIFSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 53.39
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

4-Bromo-2-thiophenecarboxylic Acid
CID 610409
(2E)-3-(4-Bromo-2-thienyl)-2-propenoic acid
CID 5708462
(2E)-3-(3-Bromo-2-thienyl)-2-propenoic acid
CID 19995950
(2E)-2-methyl-3-(thiophen-2-yl)prop-2-enoic acid
CID 5374138
3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135621907
2-Methyl-3-thiophen-2-ylprop-2-enoic acid
CID 308186
(E)-3-(5-Bromothiophen-2-YL)acrylic acid
CID 2059999
(E)-2-(4-bromothiophen-2-yl)but-2-enedioic acid
CID 68338413
3-(5-bromothiophen-2-yl)prop-2-enoic Acid
CID 3565592
3-(4-Bromothiophen-2-yl)acrylic acid
CID 2774452
(Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid
CID 135085829
(2E)-2-[deuterio(thiophen-2-yl)methylidene]hexanoic acid
CID 178341221

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid?
The IUPAC name of (2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid (CID 118432630) is (2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid is CC/C(=C\c1cc(Br)cs1)C(=O)O.
What is the InChIKey of (2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid?
The InChIKey is YLGHVSZWEOBFKQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H9BrO2S/c1-2-6(9(11)12)3-8-4-7(10)5-13-8/h3-5H,2H2,1H3,(H,11,12)/b6-3+.
What are the key properties of (2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid?
(2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid has a molecular weight of 261.14 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-bromothiophen-2-yl)methylidene]butanoic acid is sourced from PubChem (CID 118432630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).