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

C21H23FO3S — CID 70518354

IUPACmethyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C21H23FO3S/c1-13-7-14(2)19(12-26-11-17(23)10-21(24)25-4)18(8-13)16-5-6-20(22)15(3)9-16/h5-9H,10-12H2,1-4H3
InChIKeyPJVVLWOGDMEVIT-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.78
Rot. Bonds7

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

methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-oxobutanoate (PubChem CID 70518354) has the molecular formula C21H23FO3S and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-oxobutanoate
PubChem CID70518354
Molecular FormulaC21H23FO3S
Molecular Weight374.48 g/mol
Exact Mass374.14
IUPAC Namemethyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C21H23FO3S/c1-13-7-14(2)19(12-26-11-17(23)10-21(24)25-4)18(8-13)16-5-6-20(22)15(3)9-16/h5-9H,10-12H2,1-4H3
InChIKeyPJVVLWOGDMEVIT-UHFFFAOYSA-N
XLogP4.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.78
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-oxobutanoate?
The IUPAC name of methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-oxobutanoate (CID 70518354) is methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-oxobutanoate?
The canonical SMILES for methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-oxobutanoate is COC(=O)CC(=O)CSCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1.
What is the InChIKey of methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-oxobutanoate?
The InChIKey is PJVVLWOGDMEVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO3S/c1-13-7-14(2)19(12-26-11-17(23)10-21(24)25-4)18(8-13)16-5-6-20(22)15(3)9-16/h5-9H,10-12H2,1-4H3.
What are the key properties of methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-oxobutanoate?
methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-oxobutanoate has a molecular weight of 374.48 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]methylsulfanyl]-3-oxobutanoate is sourced from PubChem (CID 70518354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).