2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid

C16H16O2S — CID 22680890

IUPAC2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid
SMILESCc1ccc(SC(C(=O)O)c2ccccc2)c(C)c1
InChIInChI=1S/C16H16O2S/c1-11-8-9-14(12(2)10-11)19-15(16(17)18)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H,17,18)
InChIKeyUDDBXTSRNQGANI-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.22
Rot. Bonds4

About 2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid

2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid (PubChem CID 22680890) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid
PubChem CID22680890
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid
SMILESCc1ccc(SC(C(=O)O)c2ccccc2)c(C)c1
InChIInChI=1S/C16H16O2S/c1-11-8-9-14(12(2)10-11)19-15(16(17)18)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H,17,18)
InChIKeyUDDBXTSRNQGANI-UHFFFAOYSA-N
XLogP4.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid (CID 22680890) is 2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid is Cc1ccc(SC(C(=O)O)c2ccccc2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid?
The InChIKey is UDDBXTSRNQGANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-11-8-9-14(12(2)10-11)19-15(16(17)18)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H,17,18).
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid?
2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid has a molecular weight of 272.37 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 22680890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).