4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid

C21H24O3S — CID 4253856

IUPAC4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid
SMILESCc1ccc(SC(CC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C21H24O3S/c1-14-5-11-17(12-6-14)25-19(20(23)24)13-18(22)15-7-9-16(10-8-15)21(2,3)4/h5-12,19H,13H2,1-4H3,(H,23,24)
InChIKeyVUQMMHIDUHPXGY-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.11
Rot. Bonds6

About 4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid

4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid (PubChem CID 4253856) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid
PubChem CID4253856
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Name4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid
SMILESCc1ccc(SC(CC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C21H24O3S/c1-14-5-11-17(12-6-14)25-19(20(23)24)13-18(22)15-7-9-16(10-8-15)21(2,3)4/h5-12,19H,13H2,1-4H3,(H,23,24)
InChIKeyVUQMMHIDUHPXGY-UHFFFAOYSA-N
XLogP5.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid (CID 4253856) is 4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid is Cc1ccc(SC(CC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid?
The InChIKey is VUQMMHIDUHPXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3S/c1-14-5-11-17(12-6-14)25-19(20(23)24)13-18(22)15-7-9-16(10-8-15)21(2,3)4/h5-12,19H,13H2,1-4H3,(H,23,24).
What are the key properties of 4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid?
4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid has a molecular weight of 356.49 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 4253856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).