4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid

C17H14O4S — CID 12851399

IUPAC4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid
SMILESCSc1ccc(-c2ccc(C(=O)CC(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C17H14O4S/c1-22-14-8-6-12(7-9-14)11-2-4-13(5-3-11)15(18)10-16(19)17(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeySNQDRDUYKGMWAL-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.30
Rot. Bonds6

About 4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid

4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid (PubChem CID 12851399) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid
PubChem CID12851399
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Name4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid
SMILESCSc1ccc(-c2ccc(C(=O)CC(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C17H14O4S/c1-22-14-8-6-12(7-9-14)11-2-4-13(5-3-11)15(18)10-16(19)17(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeySNQDRDUYKGMWAL-UHFFFAOYSA-N
XLogP3.30
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid (CID 12851399) is 4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid is CSc1ccc(-c2ccc(C(=O)CC(=O)C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid?
The InChIKey is SNQDRDUYKGMWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S/c1-22-14-8-6-12(7-9-14)11-2-4-13(5-3-11)15(18)10-16(19)17(20)21/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid?
4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid has a molecular weight of 314.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 12851399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).