2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione

C23H34O4S — CID 91135405

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione
SMILESCCCS(=O)(=O)C(C)CC1CC(=O)C(c2c(CC)cc(C)cc2CC)C(=O)C1
InChIInChI=1S/C23H34O4S/c1-6-9-28(26,27)16(5)12-17-13-20(24)23(21(25)14-17)22-18(7-2)10-15(4)11-19(22)8-3/h10-11,16-17,23H,6-9,12-14H2,1-5H3
InChIKeyFHQYAEWMOGDBHV-UHFFFAOYSA-N
MW406.59 g/mol
LogP4.36
Rot. Bonds8

About 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione

2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione (PubChem CID 91135405) has the molecular formula C23H34O4S and a molecular weight of 406.59 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione
PubChem CID91135405
Molecular FormulaC23H34O4S
Molecular Weight406.59 g/mol
Exact Mass406.22
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione
SMILESCCCS(=O)(=O)C(C)CC1CC(=O)C(c2c(CC)cc(C)cc2CC)C(=O)C1
InChIInChI=1S/C23H34O4S/c1-6-9-28(26,27)16(5)12-17-13-20(24)23(21(25)14-17)22-18(7-2)10-15(4)11-19(22)8-3/h10-11,16-17,23H,6-9,12-14H2,1-5H3
InChIKeyFHQYAEWMOGDBHV-UHFFFAOYSA-N
XLogP4.36
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione
CID 90872151
2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfanylpropyl)cyclohexane-1,3-dione
CID 91510420
2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione
CID 91183188
5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 90253234
2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione
CID 123509337
2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione
CID 123617069
5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione
CID 123503869
2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione
CID 123853981
2-(2,6-diethyl-4-methylphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione
CID 123333247
5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 91158954
2-propylsulfonyl-1-thiophen-2-ylpropan-1-amine
CID 82360015
4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal
CID 131733270

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione (CID 91135405) is 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione is CCCS(=O)(=O)C(C)CC1CC(=O)C(c2c(CC)cc(C)cc2CC)C(=O)C1.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione?
The InChIKey is FHQYAEWMOGDBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4S/c1-6-9-28(26,27)16(5)12-17-13-20(24)23(21(25)14-17)22-18(7-2)10-15(4)11-19(22)8-3/h10-11,16-17,23H,6-9,12-14H2,1-5H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione?
2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione has a molecular weight of 406.59 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione is sourced from PubChem (CID 91135405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).