4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione

C22H20O5S — CID 3008215

IUPAC4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESO=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1C(=O)c1ccccc1
InChIInChI=1S/C22H20O5S/c23-11-12-27-14-17-18(24)13-19(25)20(21(26)15-7-3-1-4-8-15)22(17)28-16-9-5-2-6-10-16/h1-10,17,23H,11-14H2
InChIKeyUXNAOPUETIXFDT-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.08
Rot. Bonds8

About 4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione

4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008215) has the molecular formula C22H20O5S and a molecular weight of 396.46 g/mol. Its IUPAC name is 4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008215
Molecular FormulaC22H20O5S
Molecular Weight396.46 g/mol
Exact Mass396.10
IUPAC Name4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESO=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1C(=O)c1ccccc1
InChIInChI=1S/C22H20O5S/c23-11-12-27-14-17-18(24)13-19(25)20(21(26)15-7-3-1-4-8-15)22(17)28-16-9-5-2-6-10-16/h1-10,17,23H,11-14H2
InChIKeyUXNAOPUETIXFDT-UHFFFAOYSA-N
XLogP3.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008215) is 4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is O=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1C(=O)c1ccccc1.
What is the InChIKey of 4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is UXNAOPUETIXFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5S/c23-11-12-27-14-17-18(24)13-19(25)20(21(26)15-7-3-1-4-8-15)22(17)28-16-9-5-2-6-10-16/h1-10,17,23H,11-14H2.
What are the key properties of 4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 396.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).