4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid

C13H16O3S — CID 10037864

IUPAC4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid
SMILESCSCC(CC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H16O3S/c1-9-3-5-10(6-4-9)12(14)7-11(8-17-2)13(15)16/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyWRIZBWMOURRWRW-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.63
Rot. Bonds6

About 4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid

4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid (PubChem CID 10037864) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid
PubChem CID10037864
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid
SMILESCSCC(CC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H16O3S/c1-9-3-5-10(6-4-9)12(14)7-11(8-17-2)13(15)16/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyWRIZBWMOURRWRW-UHFFFAOYSA-N
XLogP2.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid (CID 10037864) is 4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid is CSCC(CC(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid?
The InChIKey is WRIZBWMOURRWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9-3-5-10(6-4-9)12(14)7-11(8-17-2)13(15)16/h3-6,11H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid?
4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid has a molecular weight of 252.33 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 10037864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).