(Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid

C8H7BrO2S — CID 135085829

IUPAC(Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C8H7BrO2S/c1-5(4-8(10)11)6-2-3-7(9)12-6/h2-4H,1H3,(H,10,11)/b5-4-
InChIKeyKJJQPJOMXLFDIU-PLNGDYQASA-N
MW247.11 g/mol
LogP3.00
Rot. Bonds2

About (Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid

(Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid (PubChem CID 135085829) has the molecular formula C8H7BrO2S and a molecular weight of 247.11 g/mol. Its IUPAC name is (Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid
PubChem CID135085829
Molecular FormulaC8H7BrO2S
Molecular Weight247.11 g/mol
Exact Mass245.94
IUPAC Name(Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C8H7BrO2S/c1-5(4-8(10)11)6-2-3-7(9)12-6/h2-4H,1H3,(H,10,11)/b5-4-
InChIKeyKJJQPJOMXLFDIU-PLNGDYQASA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 53.00
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

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CID 5708462
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CID 19995950
3-Methyl-5-(2-thienyl)-2,4-pentadienoic acid
CID 1736076
(E)-3-(5-Methylthiophen-2-YL)acrylic acid
CID 2060001
3-(Thiophen-2-yl)but-2-enoic acid
CID 10654670
(2Z,4E)-3-methyl-5-(thiophen-2-yl)penta-2,4-dienoic acid
CID 761429
(E)-3-(5-Bromothiophen-2-YL)acrylic acid
CID 2059999
3-(5-bromothiophen-2-yl)prop-2-enoic Acid
CID 3565592
3-(5-methylthiophen-2-yl)prop-2-enoic Acid
CID 4961821
3-(4-Bromothiophen-2-yl)acrylic acid
CID 2774452
3-(5-Bromothiophen-2-yl)-2-fluoroprop-2-enoic acid
CID 79726150
2-Fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid
CID 79726468

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid?
The IUPAC name of (Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid (CID 135085829) is (Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid?
The canonical SMILES for (Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid is C/C(=C/C(=O)O)c1ccc(Br)s1.
What is the InChIKey of (Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid?
The InChIKey is KJJQPJOMXLFDIU-PLNGDYQASA-N. The full InChI is InChI=1S/C8H7BrO2S/c1-5(4-8(10)11)6-2-3-7(9)12-6/h2-4H,1H3,(H,10,11)/b5-4-.
What are the key properties of (Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid?
(Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid has a molecular weight of 247.11 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromothiophen-2-yl)but-2-enoic acid is sourced from PubChem (CID 135085829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).