(E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid

C8H6O3S — CID 18436648

IUPAC(E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1ccsc1
InChIInChI=1S/C8H6O3S/c9-7(8(10)11)2-1-6-3-4-12-5-6/h1-5H,(H,10,11)/b2-1+
InChIKeyVZHDNOQRJQEDNE-OWOJBTEDSA-N
MW182.20 g/mol
LogP1.41
Rot. Bonds3

About (E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid

(E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid (PubChem CID 18436648) has the molecular formula C8H6O3S and a molecular weight of 182.20 g/mol. Its IUPAC name is (E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid
PubChem CID18436648
Molecular FormulaC8H6O3S
Molecular Weight182.20 g/mol
Exact Mass182.00
IUPAC Name(E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1ccsc1
InChIInChI=1S/C8H6O3S/c9-7(8(10)11)2-1-6-3-4-12-5-6/h1-5H,(H,10,11)/b2-1+
InChIKeyVZHDNOQRJQEDNE-OWOJBTEDSA-N
XLogP1.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid?
The IUPAC name of (E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid (CID 18436648) is (E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid.
What is the SMILES notation for (E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid?
The canonical SMILES for (E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid is O=C(O)C(=O)/C=C/c1ccsc1.
What is the InChIKey of (E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid?
The InChIKey is VZHDNOQRJQEDNE-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H6O3S/c9-7(8(10)11)2-1-6-3-4-12-5-6/h1-5H,(H,10,11)/b2-1+.
What are the key properties of (E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid?
(E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid has a molecular weight of 182.20 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid is sourced from PubChem (CID 18436648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).