4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione

C23H24O3S — CID 3008266

IUPAC4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCCC1=C(Sc2ccccc2)C(COCCc2ccccc2)C(=O)CC1=O
InChIInChI=1S/C23H24O3S/c1-2-19-21(24)15-22(25)20(23(19)27-18-11-7-4-8-12-18)16-26-14-13-17-9-5-3-6-10-17/h3-12,20H,2,13-16H2,1H3
InChIKeyDKIQNXZLKWGZPN-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.86
Rot. Bonds8

About 4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione

4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008266) has the molecular formula C23H24O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008266
Molecular FormulaC23H24O3S
Molecular Weight380.51 g/mol
Exact Mass380.14
IUPAC Name4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCCC1=C(Sc2ccccc2)C(COCCc2ccccc2)C(=O)CC1=O
InChIInChI=1S/C23H24O3S/c1-2-19-21(24)15-22(25)20(23(19)27-18-11-7-4-8-12-18)16-26-14-13-17-9-5-3-6-10-17/h3-12,20H,2,13-16H2,1H3
InChIKeyDKIQNXZLKWGZPN-UHFFFAOYSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008266) is 4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is CCC1=C(Sc2ccccc2)C(COCCc2ccccc2)C(=O)CC1=O.
What is the InChIKey of 4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is DKIQNXZLKWGZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O3S/c1-2-19-21(24)15-22(25)20(23(19)27-18-11-7-4-8-12-18)16-26-14-13-17-9-5-3-6-10-17/h3-12,20H,2,13-16H2,1H3.
What are the key properties of 4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 380.51 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(2-phenylethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).