4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid

C23H28O3S — CID 4645899

IUPAC4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid
SMILESCc1ccc(C(=O)CC(SCc2c(C)c(C)c(C)c(C)c2C)C(=O)O)cc1
InChIInChI=1S/C23H28O3S/c1-13-7-9-19(10-8-13)21(24)11-22(23(25)26)27-12-20-17(5)15(3)14(2)16(4)18(20)6/h7-10,22H,11-12H2,1-6H3,(H,25,26)
InChIKeyJWFSVTLJAVMRQO-UHFFFAOYSA-N
MW384.54 g/mol
LogP5.50
Rot. Bonds7

About 4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid

4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid (PubChem CID 4645899) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is 4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid
PubChem CID4645899
Molecular FormulaC23H28O3S
Molecular Weight384.54 g/mol
Exact Mass384.18
IUPAC Name4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid
SMILESCc1ccc(C(=O)CC(SCc2c(C)c(C)c(C)c(C)c2C)C(=O)O)cc1
InChIInChI=1S/C23H28O3S/c1-13-7-9-19(10-8-13)21(24)11-22(23(25)26)27-12-20-17(5)15(3)14(2)16(4)18(20)6/h7-10,22H,11-12H2,1-6H3,(H,25,26)
InChIKeyJWFSVTLJAVMRQO-UHFFFAOYSA-N
XLogP5.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid (CID 4645899) is 4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid is Cc1ccc(C(=O)CC(SCc2c(C)c(C)c(C)c(C)c2C)C(=O)O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid?
The InChIKey is JWFSVTLJAVMRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3S/c1-13-7-9-19(10-8-13)21(24)11-22(23(25)26)27-12-20-17(5)15(3)14(2)16(4)18(20)6/h7-10,22H,11-12H2,1-6H3,(H,25,26).
What are the key properties of 4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid?
4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid has a molecular weight of 384.54 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 4645899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).