4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione

C11H14O3S — CID 90813140

IUPAC4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione
SMILESCC1=CC(C)(C)C(=O)C(C(=O)CS)C1=O
InChIInChI=1S/C11H14O3S/c1-6-4-11(2,3)10(14)8(9(6)13)7(12)5-15/h4,8,15H,5H2,1-3H3
InChIKeyFQCYAAZYXOSJQO-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.23
Rot. Bonds2

About 4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione

4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione (PubChem CID 90813140) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione
PubChem CID90813140
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione
SMILESCC1=CC(C)(C)C(=O)C(C(=O)CS)C1=O
InChIInChI=1S/C11H14O3S/c1-6-4-11(2,3)10(14)8(9(6)13)7(12)5-15/h4,8,15H,5H2,1-3H3
InChIKeyFQCYAAZYXOSJQO-UHFFFAOYSA-N
XLogP1.23
TPSA51.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione (CID 90813140) is 4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione is CC1=CC(C)(C)C(=O)C(C(=O)CS)C1=O.
What is the InChIKey of 4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione?
The InChIKey is FQCYAAZYXOSJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-6-4-11(2,3)10(14)8(9(6)13)7(12)5-15/h4,8,15H,5H2,1-3H3.
What are the key properties of 4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione?
4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione has a molecular weight of 226.30 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 90813140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).