6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione

C15H16O3S — CID 3008247

IUPAC6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCOCC1C(=O)CC(=O)C(C)=C1Sc1ccccc1
InChIInChI=1S/C15H16O3S/c1-10-13(16)8-14(17)12(9-18-2)15(10)19-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3
InChIKeyJDBZEQVCRVLASI-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.86
Rot. Bonds4

About 6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione

6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008247) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008247
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCOCC1C(=O)CC(=O)C(C)=C1Sc1ccccc1
InChIInChI=1S/C15H16O3S/c1-10-13(16)8-14(17)12(9-18-2)15(10)19-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3
InChIKeyJDBZEQVCRVLASI-UHFFFAOYSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-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 6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008247) is 6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione is COCC1C(=O)CC(=O)C(C)=C1Sc1ccccc1.
What is the InChIKey of 6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is JDBZEQVCRVLASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-10-13(16)8-14(17)12(9-18-2)15(10)19-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3.
What are the key properties of 6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 276.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).