4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid

C18H16O4S — CID 22613233

IUPAC4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid
SMILESCSc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C18H16O4S/c1-23-17-8-7-13(9-12-5-3-2-4-6-12)10-14(17)15(19)11-16(20)18(21)22/h2-8,10H,9,11H2,1H3,(H,21,22)
InChIKeyAURFXJDQQZFHFU-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.23
Rot. Bonds7

About 4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid

4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid (PubChem CID 22613233) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid
PubChem CID22613233
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid
SMILESCSc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C18H16O4S/c1-23-17-8-7-13(9-12-5-3-2-4-6-12)10-14(17)15(19)11-16(20)18(21)22/h2-8,10H,9,11H2,1H3,(H,21,22)
InChIKeyAURFXJDQQZFHFU-UHFFFAOYSA-N
XLogP3.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid
CID 18736265
4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine
CID 22612992
4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid
CID 22613155
zinc bis(4-benzyl-2-carboxyphenolate)
CID 70522720
4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid
CID 18736267
4-(2-fluorophenyl)-2,4-dioxobutanoic acid
CID 23090222
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid
CID 123790862
2-amino-5-benzylbenzoic acid
CID 23538086
1-(2-methylsulfanylphenyl)-3-phenylpropan-1-one
CID 24725579
3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131309989
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
N-benzyl-2-methylsulfanylbenzamide
CID 966900

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid (CID 22613233) is 4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid is CSc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid?
The InChIKey is AURFXJDQQZFHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-23-17-8-7-13(9-12-5-3-2-4-6-12)10-14(17)15(19)11-16(20)18(21)22/h2-8,10H,9,11H2,1H3,(H,21,22).
What are the key properties of 4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid?
4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid has a molecular weight of 328.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 22613233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).