2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione

C25H29FO2S — CID 123509337

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(CCSc2ccccc2F)CC1=O
InChIInChI=1S/C25H29FO2S/c1-4-18-12-16(3)13-19(5-2)24(18)25-21(27)14-17(15-22(25)28)10-11-29-23-9-7-6-8-20(23)26/h6-9,12-13,17,25H,4-5,10-11,14-15H2,1-3H3
InChIKeyAAAAYZVMZFEISB-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.07
Rot. Bonds7

About 2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione

2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione (PubChem CID 123509337) has the molecular formula C25H29FO2S and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione
PubChem CID123509337
Molecular FormulaC25H29FO2S
Molecular Weight412.57 g/mol
Exact Mass412.19
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(CCSc2ccccc2F)CC1=O
InChIInChI=1S/C25H29FO2S/c1-4-18-12-16(3)13-19(5-2)24(18)25-21(27)14-17(15-22(25)28)10-11-29-23-9-7-6-8-20(23)26/h6-9,12-13,17,25H,4-5,10-11,14-15H2,1-3H3
InChIKeyAAAAYZVMZFEISB-UHFFFAOYSA-N
XLogP6.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.07
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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Related Compounds

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-(2-methylsulfonylpropyl)cyclohexane-1,3-dione
CID 90872151
5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 89283305
5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 90253234
ethyl 4-(2-fluorophenyl)sulfanylbutanoate
CID 78846357
N-(2-chloro-4-methylphenyl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 16567890
2-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine
CID 84690030
3-(2-fluorophenyl)sulfanylpropanehydrazide
CID 43236853
1-amino-2-[2-(2-fluorophenyl)sulfanylethyl]cyclopentane-1-carbonitrile
CID 79578023
4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one
CID 2591592
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid
CID 43469420

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione (CID 123509337) is 2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione is CCc1cc(C)cc(CC)c1C1C(=O)CC(CCSc2ccccc2F)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione?
The InChIKey is AAAAYZVMZFEISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FO2S/c1-4-18-12-16(3)13-19(5-2)24(18)25-21(27)14-17(15-22(25)28)10-11-29-23-9-7-6-8-20(23)26/h6-9,12-13,17,25H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione?
2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione has a molecular weight of 412.57 g/mol, XLogP of 6.07, 7 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-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 123509337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).