methyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate

C14H18O4S — CID 139603716

IUPACmethyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(C)cc1)CS(C)=O
InChIInChI=1S/C14H18O4S/c1-10-4-6-11(7-5-10)13(15)8-12(9-19(3)17)14(16)18-2/h4-7,12H,8-9H2,1-3H3
InChIKeyKJFAODDQERCZHD-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.74
Rot. Bonds6

About methyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate

methyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate (PubChem CID 139603716) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate
PubChem CID139603716
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namemethyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(C)cc1)CS(C)=O
InChIInChI=1S/C14H18O4S/c1-10-4-6-11(7-5-10)13(15)8-12(9-19(3)17)14(16)18-2/h4-7,12H,8-9H2,1-3H3
InChIKeyKJFAODDQERCZHD-UHFFFAOYSA-N
XLogP1.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Esonarimod
CID 127998
2-(Carboxymethylsulfanyl)-4-[2,5-di(propan-2-yl)phenyl]-4-oxobutanoic acid
CID 11394035
2-(Carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid
CID 11175606
2-(Carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid
CID 11266440
2-(Carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 11278322
2-(Carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid
CID 11305153
2-(Carboxymethylsulfanyl)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
CID 11335442
4-(4-Tert-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid
CID 11347901
4-(4-Butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid
CID 11370744
2-(Carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid
CID 11380916
2-(Carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid
CID 11483327
2-(Carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid
CID 10061555

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate (CID 139603716) is methyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate is COC(=O)C(CC(=O)c1ccc(C)cc1)CS(C)=O.
What is the InChIKey of methyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate?
The InChIKey is KJFAODDQERCZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-10-4-6-11(7-5-10)13(15)8-12(9-19(3)17)14(16)18-2/h4-7,12H,8-9H2,1-3H3.
What are the key properties of methyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate?
methyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate has a molecular weight of 282.36 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate is sourced from PubChem (CID 139603716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).