(E)-but-2-enedioic acid;thiophene-2-carboxylic acid

C9H8O6S — CID 172841521

IUPAC(E)-but-2-enedioic acid;thiophene-2-carboxylic acid
SMILESO=C(O)/C=C/C(=O)O.O=C(O)c1cccs1
InChIInChI=1S/C5H4O2S.C4H4O4/c6-5(7)4-2-1-3-8-4;5-3(6)1-2-4(7)8/h1-3H,(H,6,7);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWVWYKLFOYGDSLI-WLHGVMLRSA-N
MW244.22 g/mol
LogP1.16
Rot. Bonds3

About (E)-but-2-enedioic acid;thiophene-2-carboxylic acid

(E)-but-2-enedioic acid;thiophene-2-carboxylic acid (PubChem CID 172841521) has the molecular formula C9H8O6S and a molecular weight of 244.22 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;thiophene-2-carboxylic acid.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;thiophene-2-carboxylic acid
PubChem CID172841521
Molecular FormulaC9H8O6S
Molecular Weight244.22 g/mol
Exact Mass244.00
IUPAC Name(E)-but-2-enedioic acid;thiophene-2-carboxylic acid
SMILESO=C(O)/C=C/C(=O)O.O=C(O)c1cccs1
InChIInChI=1S/C5H4O2S.C4H4O4/c6-5(7)4-2-1-3-8-4;5-3(6)1-2-4(7)8/h1-3H,(H,6,7);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWVWYKLFOYGDSLI-WLHGVMLRSA-N
XLogP1.16
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-oxo-2-thiophen-2-ylacetaldehyde
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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;thiophene-2-carboxylic acid?
The IUPAC name of (E)-but-2-enedioic acid;thiophene-2-carboxylic acid (CID 172841521) is (E)-but-2-enedioic acid;thiophene-2-carboxylic acid.
What is the SMILES notation for (E)-but-2-enedioic acid;thiophene-2-carboxylic acid?
The canonical SMILES for (E)-but-2-enedioic acid;thiophene-2-carboxylic acid is O=C(O)/C=C/C(=O)O.O=C(O)c1cccs1.
What is the InChIKey of (E)-but-2-enedioic acid;thiophene-2-carboxylic acid?
The InChIKey is WVWYKLFOYGDSLI-WLHGVMLRSA-N. The full InChI is InChI=1S/C5H4O2S.C4H4O4/c6-5(7)4-2-1-3-8-4;5-3(6)1-2-4(7)8/h1-3H,(H,6,7);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;thiophene-2-carboxylic acid?
(E)-but-2-enedioic acid;thiophene-2-carboxylic acid has a molecular weight of 244.22 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;thiophene-2-carboxylic acid is sourced from PubChem (CID 172841521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).