3-(thiophen-2-ylmethylidene)oxolane-2,5-dione

C9H6O3S — CID 54381733

IUPAC3-(thiophen-2-ylmethylidene)oxolane-2,5-dione
SMILESO=C1CC(=Cc2cccs2)C(=O)O1
InChIInChI=1S/C9H6O3S/c10-8-5-6(9(11)12-8)4-7-2-1-3-13-7/h1-4H,5H2
InChIKeyVAJWFKOZXRVHEU-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.61
Rot. Bonds1

About 3-(thiophen-2-ylmethylidene)oxolane-2,5-dione

3-(thiophen-2-ylmethylidene)oxolane-2,5-dione (PubChem CID 54381733) has the molecular formula C9H6O3S and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethylidene)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(thiophen-2-ylmethylidene)oxolane-2,5-dione
PubChem CID54381733
Molecular FormulaC9H6O3S
Molecular Weight194.21 g/mol
Exact Mass194.00
IUPAC Name3-(thiophen-2-ylmethylidene)oxolane-2,5-dione
SMILESO=C1CC(=Cc2cccs2)C(=O)O1
InChIInChI=1S/C9H6O3S/c10-8-5-6(9(11)12-8)4-7-2-1-3-13-7/h1-4H,5H2
InChIKeyVAJWFKOZXRVHEU-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethylidene)oxolane-2,5-dione?
The IUPAC name of 3-(thiophen-2-ylmethylidene)oxolane-2,5-dione (CID 54381733) is 3-(thiophen-2-ylmethylidene)oxolane-2,5-dione.
What is the SMILES notation for 3-(thiophen-2-ylmethylidene)oxolane-2,5-dione?
The canonical SMILES for 3-(thiophen-2-ylmethylidene)oxolane-2,5-dione is O=C1CC(=Cc2cccs2)C(=O)O1.
What is the InChIKey of 3-(thiophen-2-ylmethylidene)oxolane-2,5-dione?
The InChIKey is VAJWFKOZXRVHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3S/c10-8-5-6(9(11)12-8)4-7-2-1-3-13-7/h1-4H,5H2.
What are the key properties of 3-(thiophen-2-ylmethylidene)oxolane-2,5-dione?
3-(thiophen-2-ylmethylidene)oxolane-2,5-dione has a molecular weight of 194.21 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethylidene)oxolane-2,5-dione is sourced from PubChem (CID 54381733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).