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

C22H22O4S — CID 3008216

IUPAC4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESO=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1Cc1ccccc1
InChIInChI=1S/C22H22O4S/c23-11-12-26-15-19-21(25)14-20(24)18(13-16-7-3-1-4-8-16)22(19)27-17-9-5-2-6-10-17/h1-10,19,23H,11-15H2
InChIKeyNECAKEPTEKTMBK-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.44
Rot. Bonds8

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

4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008216) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is 4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008216
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Name4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESO=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1Cc1ccccc1
InChIInChI=1S/C22H22O4S/c23-11-12-26-15-19-21(25)14-20(24)18(13-16-7-3-1-4-8-16)22(19)27-17-9-5-2-6-10-17/h1-10,19,23H,11-15H2
InChIKeyNECAKEPTEKTMBK-UHFFFAOYSA-N
XLogP3.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008216) is 4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is O=C1CC(=O)C(COCCO)C(Sc2ccccc2)=C1Cc1ccccc1.
What is the InChIKey of 4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is NECAKEPTEKTMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S/c23-11-12-26-15-19-21(25)14-20(24)18(13-16-7-3-1-4-8-16)22(19)27-17-9-5-2-6-10-17/h1-10,19,23H,11-15H2.
What are the key properties of 4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 382.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).