About S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,6-dimethylphenyl]-3,5-dimethylphenyl]ethynyl]phenyl] ethanethioate
S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,6-dimethylphenyl]-3,5-dimethylphenyl]ethynyl]phenyl] ethanethioate (PubChem CID 102443914) has the molecular formula C36H30O2S2
and a molecular weight of 558.77 g/mol. Its IUPAC name is S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,6-dimethylphenyl]-3,5-dimethylphenyl]ethynyl]phenyl] ethanethioate.
Molecular Properties
| Compound Name | S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,6-dimethylphenyl]-3,5-dimethylphenyl]ethynyl]phenyl] ethanethioate |
|---|
| PubChem CID | 102443914 |
|---|
| Molecular Formula | C36H30O2S2 |
|---|
| Molecular Weight | 558.77 g/mol |
|---|
| Exact Mass | 558.17 |
|---|
| IUPAC Name | S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,6-dimethylphenyl]-3,5-dimethylphenyl]ethynyl]phenyl] ethanethioate |
|---|
| SMILES | CC(=O)Sc1ccc(C#Cc2cc(C)c(-c3c(C)cc(C#Cc4ccc(SC(C)=O)cc4)cc3C)c(C)c2)cc1 |
|---|
| InChI | InChI=1S/C36H30O2S2/c1-23-19-31(9-7-29-11-15-33(16-12-29)39-27(5)37)20-24(2)35(23)36-25(3)21-32(22-26(36)4)10-8-30-13-17-34(18-14-30)40-28(6)38/h11-22H,1-6H3 |
|---|
| InChIKey | MORZOQKGKSNKOK-UHFFFAOYSA-N |
|---|
| XLogP | 8.66 |
|---|
| TPSA | 34.14 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 558.77 |
| LogP ≤ 5 | 8.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,6-dimethylphenyl]-3,5-dimethylphenyl]ethynyl]phenyl] ethanethioate 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 S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,6-dimethylphenyl]-3,5-dimethylphenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,6-dimethylphenyl]-3,5-dimethylphenyl]ethynyl]phenyl] ethanethioate (CID 102443914) is S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,6-dimethylphenyl]-3,5-dimethylphenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,6-dimethylphenyl]-3,5-dimethylphenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,6-dimethylphenyl]-3,5-dimethylphenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2cc(C)c(-c3c(C)cc(C#Cc4ccc(SC(C)=O)cc4)cc3C)c(C)c2)cc1.
What is the InChIKey of S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,6-dimethylphenyl]-3,5-dimethylphenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is MORZOQKGKSNKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O2S2/c1-23-19-31(9-7-29-11-15-33(16-12-29)39-27(5)37)20-24(2)35(23)36-25(3)21-32(22-26(36)4)10-8-30-13-17-34(18-14-30)40-28(6)38/h11-22H,1-6H3.
What are the key properties of S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,6-dimethylphenyl]-3,5-dimethylphenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,6-dimethylphenyl]-3,5-dimethylphenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 558.77 g/mol, XLogP of 8.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,6-dimethylphenyl]-3,5-dimethylphenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 102443914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).