Benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate

C22H20O2S — CID 132093030

IUPACbenzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate
SMILESCC1=CC=C(C=C1)SC(C2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
InChIInChI=1S/C22H20O2S/c1-17-12-14-20(15-13-17)25-21(19-10-6-3-7-11-19)22(23)24-16-18-8-4-2-5-9-18/h2-15,21H,16H2,1H3
InChIKeyUMJKEDPIVZFUNU-UHFFFAOYSA-N
MW348.50 g/mol
LogP5.90
Rot. Bonds7

About Benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate

Benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate (PubChem CID 132093030) has the molecular formula C22H20O2S and a molecular weight of 348.50 g/mol. Its IUPAC name is benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate.

Molecular Properties

Compound NameBenzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate
PubChem CID132093030
Molecular FormulaC22H20O2S
Molecular Weight348.50 g/mol
Exact Mass348.12
IUPAC Namebenzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate
SMILESCC1=CC=C(C=C1)SC(C2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
InChIInChI=1S/C22H20O2S/c1-17-12-14-20(15-13-17)25-21(19-10-6-3-7-11-19)22(23)24-16-18-8-4-2-5-9-18/h2-15,21H,16H2,1H3
InChIKeyUMJKEDPIVZFUNU-UHFFFAOYSA-N
XLogP5.90
TPSA51.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity391

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze Benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate 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 Benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate?
The IUPAC name of Benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate (CID 132093030) is benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate.
What is the SMILES notation for Benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate?
The canonical SMILES for Benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate is CC1=CC=C(C=C1)SC(C2=CC=CC=C2)C(=O)OCC3=CC=CC=C3.
What is the InChIKey of Benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate?
The InChIKey is UMJKEDPIVZFUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2S/c1-17-12-14-20(15-13-17)25-21(19-10-6-3-7-11-19)22(23)24-16-18-8-4-2-5-9-18/h2-15,21H,16H2,1H3.
What are the key properties of Benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate?
Benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate has a molecular weight of 348.50 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate is sourced from PubChem (CID 132093030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).