methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate

C22H25FO3S — CID 70517292

IUPACmethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSCCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C22H25FO3S/c1-14-9-15(2)19(7-8-27-13-18(24)12-22(25)26-4)20(10-14)17-5-6-21(23)16(3)11-17/h5-6,9-11H,7-8,12-13H2,1-4H3
InChIKeyKOHHQGACXRBVQB-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.83
Rot. Bonds8

About methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate

methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate (PubChem CID 70517292) has the molecular formula C22H25FO3S and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate
PubChem CID70517292
Molecular FormulaC22H25FO3S
Molecular Weight388.50 g/mol
Exact Mass388.15
IUPAC Namemethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSCCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C22H25FO3S/c1-14-9-15(2)19(7-8-27-13-18(24)12-22(25)26-4)20(10-14)17-5-6-21(23)16(3)11-17/h5-6,9-11H,7-8,12-13H2,1-4H3
InChIKeyKOHHQGACXRBVQB-UHFFFAOYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.83
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 methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate?
The IUPAC name of methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate (CID 70517292) is methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate?
The canonical SMILES for methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate is COC(=O)CC(=O)CSCCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1.
What is the InChIKey of methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate?
The InChIKey is KOHHQGACXRBVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO3S/c1-14-9-15(2)19(7-8-27-13-18(24)12-22(25)26-4)20(10-14)17-5-6-21(23)16(3)11-17/h5-6,9-11H,7-8,12-13H2,1-4H3.
What are the key properties of methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate?
methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate has a molecular weight of 388.50 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate is sourced from PubChem (CID 70517292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).