4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid

C16H20O5S — CID 11370744

IUPAC4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid
SMILESCCCCc1ccc(C(=O)CC(SCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H20O5S/c1-2-3-4-11-5-7-12(8-6-11)13(17)9-14(16(20)21)22-10-15(18)19/h5-8,14H,2-4,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyRNBIOWSHQSJOIQ-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.87
Rot. Bonds10

About 4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid

4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid (PubChem CID 11370744) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid
PubChem CID11370744
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid
SMILESCCCCc1ccc(C(=O)CC(SCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H20O5S/c1-2-3-4-11-5-7-12(8-6-11)13(17)9-14(16(20)21)22-10-15(18)19/h5-8,14H,2-4,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyRNBIOWSHQSJOIQ-UHFFFAOYSA-N
XLogP2.87
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid (CID 11370744) is 4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid is CCCCc1ccc(C(=O)CC(SCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid?
The InChIKey is RNBIOWSHQSJOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5S/c1-2-3-4-11-5-7-12(8-6-11)13(17)9-14(16(20)21)22-10-15(18)19/h5-8,14H,2-4,9-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid?
4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid has a molecular weight of 324.40 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)-2-(carboxymethylsulfanyl)-4-oxobutanoic acid is sourced from PubChem (CID 11370744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).