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

C21H20O3S — CID 3008250

IUPAC4-methyl-6-(phenylmethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCC1=C(Sc2ccccc2)C(COCc2ccccc2)C(=O)CC1=O
InChIInChI=1S/C21H20O3S/c1-15-19(22)12-20(23)18(14-24-13-16-8-4-2-5-9-16)21(15)25-17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3
InChIKeyCVTVDQJOYGGAIG-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.43
Rot. Bonds6

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

4-methyl-6-(phenylmethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008250) has the molecular formula C21H20O3S and a molecular weight of 352.45 g/mol. Its IUPAC name is 4-methyl-6-(phenylmethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-methyl-6-(phenylmethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008250
Molecular FormulaC21H20O3S
Molecular Weight352.45 g/mol
Exact Mass352.11
IUPAC Name4-methyl-6-(phenylmethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCC1=C(Sc2ccccc2)C(COCc2ccccc2)C(=O)CC1=O
InChIInChI=1S/C21H20O3S/c1-15-19(22)12-20(23)18(14-24-13-16-8-4-2-5-9-16)21(15)25-17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3
InChIKeyCVTVDQJOYGGAIG-UHFFFAOYSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-6-(phenylmethoxymethyl)-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 4-methyl-6-(phenylmethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-methyl-6-(phenylmethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008250) is 4-methyl-6-(phenylmethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-methyl-6-(phenylmethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-methyl-6-(phenylmethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is CC1=C(Sc2ccccc2)C(COCc2ccccc2)C(=O)CC1=O.
What is the InChIKey of 4-methyl-6-(phenylmethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is CVTVDQJOYGGAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c1-15-19(22)12-20(23)18(14-24-13-16-8-4-2-5-9-16)21(15)25-17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3.
What are the key properties of 4-methyl-6-(phenylmethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
4-methyl-6-(phenylmethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 352.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(phenylmethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).