3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid

C13H16O3S — CID 116918376

IUPAC3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
SMILESCSc1ccc(C(=O)C(C)(C)CC(=O)O)cc1
InChIInChI=1S/C13H16O3S/c1-13(2,8-11(14)15)12(16)9-4-6-10(17-3)7-5-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyBYBPVIQHQJVOOA-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.09
Rot. Bonds5

About 3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid

3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid (PubChem CID 116918376) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
PubChem CID116918376
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
SMILESCSc1ccc(C(=O)C(C)(C)CC(=O)O)cc1
InChIInChI=1S/C13H16O3S/c1-13(2,8-11(14)15)12(16)9-4-6-10(17-3)7-5-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyBYBPVIQHQJVOOA-UHFFFAOYSA-N
XLogP3.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 116915756
2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one
CID 19828216
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
CID 18183658
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991
3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825288
2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 82165003
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244
3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid
CID 2754443
1-[4-(4-benzoylphenyl)sulfanylphenyl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 58731884
(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 106702862
2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone
CID 11336208
2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid
CID 54137671

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
The IUPAC name of 3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid (CID 116918376) is 3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid is CSc1ccc(C(=O)C(C)(C)CC(=O)O)cc1.
What is the InChIKey of 3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
The InChIKey is BYBPVIQHQJVOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-13(2,8-11(14)15)12(16)9-4-6-10(17-3)7-5-9/h4-7H,8H2,1-3H3,(H,14,15).
What are the key properties of 3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid has a molecular weight of 252.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 116918376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).