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

C23H34O2S — CID 91510420

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfanylpropyl)cyclohexane-1,3-dione
SMILESCCCSC(C)CC1CC(=O)C(c2c(CC)cc(C)cc2CC)C(=O)C1
InChIInChI=1S/C23H34O2S/c1-6-9-26-16(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
InChIKeyDWCOUJLCOFDKDP-UHFFFAOYSA-N
MW374.59 g/mol
LogP5.67
Rot. Bonds8

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

2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfanylpropyl)cyclohexane-1,3-dione (PubChem CID 91510420) has the molecular formula C23H34O2S and a molecular weight of 374.59 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfanylpropyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfanylpropyl)cyclohexane-1,3-dione
PubChem CID91510420
Molecular FormulaC23H34O2S
Molecular Weight374.59 g/mol
Exact Mass374.23
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfanylpropyl)cyclohexane-1,3-dione
SMILESCCCSC(C)CC1CC(=O)C(c2c(CC)cc(C)cc2CC)C(=O)C1
InChIInChI=1S/C23H34O2S/c1-6-9-26-16(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
InChIKeyDWCOUJLCOFDKDP-UHFFFAOYSA-N
XLogP5.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfanylpropyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfanylpropyl)cyclohexane-1,3-dione (CID 91510420) is 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfanylpropyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfanylpropyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfanylpropyl)cyclohexane-1,3-dione is CCCSC(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-propylsulfanylpropyl)cyclohexane-1,3-dione?
The InChIKey is DWCOUJLCOFDKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2S/c1-6-9-26-16(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-propylsulfanylpropyl)cyclohexane-1,3-dione?
2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfanylpropyl)cyclohexane-1,3-dione has a molecular weight of 374.59 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfanylpropyl)cyclohexane-1,3-dione is sourced from PubChem (CID 91510420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).