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

C23H20O4S — CID 3008219

IUPAC6-(2-hydroxyethoxymethyl)-4-(2-phenylethynyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESO=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1C#Cc1ccccc1
InChIInChI=1S/C23H20O4S/c24-13-14-27-16-20-22(26)15-21(25)19(12-11-17-7-3-1-4-8-17)23(20)28-18-9-5-2-6-10-18/h1-10,20,24H,13-16H2
InChIKeyUWEGMRGQBJEGLH-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.25
Rot. Bonds6

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

6-(2-hydroxyethoxymethyl)-4-(2-phenylethynyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008219) has the molecular formula C23H20O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 6-(2-hydroxyethoxymethyl)-4-(2-phenylethynyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethoxymethyl)-4-(2-phenylethynyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008219
Molecular FormulaC23H20O4S
Molecular Weight392.48 g/mol
Exact Mass392.11
IUPAC Name6-(2-hydroxyethoxymethyl)-4-(2-phenylethynyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESO=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1C#Cc1ccccc1
InChIInChI=1S/C23H20O4S/c24-13-14-27-16-20-22(26)15-21(25)19(12-11-17-7-3-1-4-8-17)23(20)28-18-9-5-2-6-10-18/h1-10,20,24H,13-16H2
InChIKeyUWEGMRGQBJEGLH-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethoxymethyl)-4-(2-phenylethynyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-(2-hydroxyethoxymethyl)-4-(2-phenylethynyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008219) is 6-(2-hydroxyethoxymethyl)-4-(2-phenylethynyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyethoxymethyl)-4-(2-phenylethynyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethoxymethyl)-4-(2-phenylethynyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is O=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1C#Cc1ccccc1.
What is the InChIKey of 6-(2-hydroxyethoxymethyl)-4-(2-phenylethynyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is UWEGMRGQBJEGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4S/c24-13-14-27-16-20-22(26)15-21(25)19(12-11-17-7-3-1-4-8-17)23(20)28-18-9-5-2-6-10-18/h1-10,20,24H,13-16H2.
What are the key properties of 6-(2-hydroxyethoxymethyl)-4-(2-phenylethynyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
6-(2-hydroxyethoxymethyl)-4-(2-phenylethynyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 392.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethoxymethyl)-4-(2-phenylethynyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).