3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid

C20H21ClO3S — CID 2804100

IUPAC3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1cc(C)c(C(=O)Sc2ccc(Cl)cc2)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C20H21ClO3S/c1-12-9-13(2)17(14(10-12)11-20(3,4)19(23)24)18(22)25-16-7-5-15(21)6-8-16/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyUEIYYIDGVFOFEI-UHFFFAOYSA-N
MW376.91 g/mol
LogP5.54
Rot. Bonds5

About 3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid

3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 2804100) has the molecular formula C20H21ClO3S and a molecular weight of 376.91 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid
PubChem CID2804100
Molecular FormulaC20H21ClO3S
Molecular Weight376.91 g/mol
Exact Mass376.09
IUPAC Name3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1cc(C)c(C(=O)Sc2ccc(Cl)cc2)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C20H21ClO3S/c1-12-9-13(2)17(14(10-12)11-20(3,4)19(23)24)18(22)25-16-7-5-15(21)6-8-16/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyUEIYYIDGVFOFEI-UHFFFAOYSA-N
XLogP5.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.91
LogP ≤ 55.54
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 3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid (CID 2804100) is 3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid is Cc1cc(C)c(C(=O)Sc2ccc(Cl)cc2)c(CC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is UEIYYIDGVFOFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO3S/c1-12-9-13(2)17(14(10-12)11-20(3,4)19(23)24)18(22)25-16-7-5-15(21)6-8-16/h5-10H,11H2,1-4H3,(H,23,24).
What are the key properties of 3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid?
3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 376.91 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 2804100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).