8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione

C13H12O4S — CID 765989

IUPAC8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESO=C1OC2(CCCC2)OC(=O)C1=Cc1cccs1
InChIInChI=1S/C13H12O4S/c14-11-10(8-9-4-3-7-18-9)12(15)17-13(16-11)5-1-2-6-13/h3-4,7-8H,1-2,5-6H2
InChIKeyXAZMOGKBQBAXOO-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.50
Rot. Bonds1

About 8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione

8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione (PubChem CID 765989) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione
PubChem CID765989
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESO=C1OC2(CCCC2)OC(=O)C1=Cc1cccs1
InChIInChI=1S/C13H12O4S/c14-11-10(8-9-4-3-7-18-9)12(15)17-13(16-11)5-1-2-6-13/h3-4,7-8H,1-2,5-6H2
InChIKeyXAZMOGKBQBAXOO-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione (CID 765989) is 8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione is O=C1OC2(CCCC2)OC(=O)C1=Cc1cccs1.
What is the InChIKey of 8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione?
The InChIKey is XAZMOGKBQBAXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c14-11-10(8-9-4-3-7-18-9)12(15)17-13(16-11)5-1-2-6-13/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione?
8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione has a molecular weight of 264.30 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 765989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).