2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid

C14H16O4S — CID 13476437

IUPAC2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid
SMILESCC(=O)SC(CC(=O)c1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C14H16O4S/c1-8-4-5-11(9(2)6-8)12(16)7-13(14(17)18)19-10(3)15/h4-6,13H,7H2,1-3H3,(H,17,18)
InChIKeyNFEWUUBJFXXKBQ-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.61
Rot. Bonds5

About 2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid

2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid (PubChem CID 13476437) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid
PubChem CID13476437
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid
SMILESCC(=O)SC(CC(=O)c1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C14H16O4S/c1-8-4-5-11(9(2)6-8)12(16)7-13(14(17)18)19-10(3)15/h4-6,13H,7H2,1-3H3,(H,17,18)
InChIKeyNFEWUUBJFXXKBQ-UHFFFAOYSA-N
XLogP2.61
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 13476430
1-(2,4-dimethylphenyl)-3,4,4-trimethylpentan-1-one
CID 55262245
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414229
3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one
CID 116612673
2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 14116647
3-amino-1-(2,4-dimethylphenyl)-5-methoxypentan-1-one
CID 103967332
N-tert-butyl-4-(2,4-dimethylphenyl)-4-oxobutanamide
CID 94273837
1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one
CID 82111942
2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid
CID 90311592
3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide
CID 142659824
5-(2,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076507

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid (CID 13476437) is 2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid is CC(=O)SC(CC(=O)c1ccc(C)cc1C)C(=O)O.
What is the InChIKey of 2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid?
The InChIKey is NFEWUUBJFXXKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-8-4-5-11(9(2)6-8)12(16)7-13(14(17)18)19-10(3)15/h4-6,13H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid?
2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid has a molecular weight of 280.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 13476437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).