5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione

C13H14O2S — CID 4090766

IUPAC5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=Cc2cccs2)C(=O)C1
InChIInChI=1S/C13H14O2S/c1-13(2)7-11(14)10(12(15)8-13)6-9-4-3-5-16-9/h3-6H,7-8H2,1-2H3
InChIKeyGVGQBDWTZXXAIL-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.09
Rot. Bonds1

About 5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione

5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione (PubChem CID 4090766) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione
PubChem CID4090766
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=Cc2cccs2)C(=O)C1
InChIInChI=1S/C13H14O2S/c1-13(2)7-11(14)10(12(15)8-13)6-9-4-3-5-16-9/h3-6H,7-8H2,1-2H3
InChIKeyGVGQBDWTZXXAIL-UHFFFAOYSA-N
XLogP3.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione (CID 4090766) is 5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione is CC1(C)CC(=O)C(=Cc2cccs2)C(=O)C1.
What is the InChIKey of 5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione?
The InChIKey is GVGQBDWTZXXAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-13(2)7-11(14)10(12(15)8-13)6-9-4-3-5-16-9/h3-6H,7-8H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione?
5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione has a molecular weight of 234.32 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 4090766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).