5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione

C8H4O3S — CID 74020651

IUPAC5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione
SMILESO=C1C(=CO)C(=O)c2sccc21
InChIInChI=1S/C8H4O3S/c9-3-5-6(10)4-1-2-12-8(4)7(5)11/h1-3,9H
InChIKeyGQGVYNAABXHKTD-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.57
Rot. Bonds

About 5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione

5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione (PubChem CID 74020651) has the molecular formula C8H4O3S and a molecular weight of 180.18 g/mol. Its IUPAC name is 5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione.

Molecular Properties

Compound Name5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione
PubChem CID74020651
Molecular FormulaC8H4O3S
Molecular Weight180.18 g/mol
Exact Mass179.99
IUPAC Name5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione
SMILESO=C1C(=CO)C(=O)c2sccc21
InChIInChI=1S/C8H4O3S/c9-3-5-6(10)4-1-2-12-8(4)7(5)11/h1-3,9H
InChIKeyGQGVYNAABXHKTD-UHFFFAOYSA-N
XLogP1.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione?
The IUPAC name of 5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione (CID 74020651) is 5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione.
What is the SMILES notation for 5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione?
The canonical SMILES for 5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione is O=C1C(=CO)C(=O)c2sccc21.
What is the InChIKey of 5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione?
The InChIKey is GQGVYNAABXHKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O3S/c9-3-5-6(10)4-1-2-12-8(4)7(5)11/h1-3,9H.
What are the key properties of 5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione?
5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione has a molecular weight of 180.18 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione is sourced from PubChem (CID 74020651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).