2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid

C17H23ClO3S — CID 149436768

IUPAC2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid
SMILESCCCCc1ccc(CCC(C)(SC(C)=O)C(=O)O)cc1Cl
InChIInChI=1S/C17H23ClO3S/c1-4-5-6-14-8-7-13(11-15(14)18)9-10-17(3,16(20)21)22-12(2)19/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,21)
InChIKeyIMOURTDOKJRTIT-UHFFFAOYSA-N
MW342.89 g/mol
LogP4.74
Rot. Bonds8

About 2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid

2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid (PubChem CID 149436768) has the molecular formula C17H23ClO3S and a molecular weight of 342.89 g/mol. Its IUPAC name is 2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid
PubChem CID149436768
Molecular FormulaC17H23ClO3S
Molecular Weight342.89 g/mol
Exact Mass342.11
IUPAC Name2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid
SMILESCCCCc1ccc(CCC(C)(SC(C)=O)C(=O)O)cc1Cl
InChIInChI=1S/C17H23ClO3S/c1-4-5-6-14-8-7-13(11-15(14)18)9-10-17(3,16(20)21)22-12(2)19/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,21)
InChIKeyIMOURTDOKJRTIT-UHFFFAOYSA-N
XLogP4.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid?
The IUPAC name of 2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid (CID 149436768) is 2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid?
The canonical SMILES for 2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid is CCCCc1ccc(CCC(C)(SC(C)=O)C(=O)O)cc1Cl.
What is the InChIKey of 2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid?
The InChIKey is IMOURTDOKJRTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO3S/c1-4-5-6-14-8-7-13(11-15(14)18)9-10-17(3,16(20)21)22-12(2)19/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,21).
What are the key properties of 2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid?
2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid has a molecular weight of 342.89 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-4-(4-butyl-3-chlorophenyl)-2-methylbutanoic acid is sourced from PubChem (CID 149436768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).