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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Related Compounds

2-[[2-(thiophen-2-ylmethylidene)cyclohexylidene]methyl]thiophene
CID 139178721
(1S,3Z,5S)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
CID 6858993
(1R,3Z,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
CID 915771
(1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
CID 744502
(3Z)-6-(3,5-dimethylphenyl)-3-(thiophen-2-ylmethylidene)-4H-pyran-2-one
CID 155172363
3-[(3-fluorophenyl)methylidene]oxolane-2,5-dione
CID 123467894
(1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204725
(3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one
CID 110540726
(4Z)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 139087233
(5Z)-4-bromo-5-(thiophen-2-ylmethylidene)furan-2-one
CID 24825946
4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 175714790
6-methyl-3-(thiophen-2-ylmethylidene)chromen-4-one
CID 838795

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).