About [2-[2-[2-[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate
[2-[2-[2-[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate (PubChem CID 59110871) has the molecular formula C28H34O4S3
and a molecular weight of 530.78 g/mol. Its IUPAC name is [2-[2-[2-[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [2-[2-[2-[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate |
|---|
| PubChem CID | 59110871 |
|---|
| Molecular Formula | C28H34O4S3 |
|---|
| Molecular Weight | 530.78 g/mol |
|---|
| Exact Mass | 530.16 |
|---|
| IUPAC Name | [2-[2-[2-[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate |
|---|
| SMILES | C=C(C)C(=O)OCC(SCCSCCSC(COC(=O)C(=C)C)c1ccccc1)c1ccccc1 |
|---|
| InChI | InChI=1S/C28H34O4S3/c1-21(2)27(29)31-19-25(23-11-7-5-8-12-23)34-17-15-33-16-18-35-26(20-32-28(30)22(3)4)24-13-9-6-10-14-24/h5-14,25-26H,1,3,15-20H2,2,4H3 |
|---|
| InChIKey | CSMOFAVGZKJMJP-UHFFFAOYSA-N |
|---|
| XLogP | 6.91 |
|---|
| TPSA | 52.60 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 530.78 |
| LogP ≤ 5 | 6.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze [2-[2-[2-[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate 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-[2-[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[2-[2-[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate (CID 59110871) is [2-[2-[2-[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[2-[2-[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[2-[2-[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(SCCSCCSC(COC(=O)C(=C)C)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[2-[2-[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate?
The InChIKey is CSMOFAVGZKJMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4S3/c1-21(2)27(29)31-19-25(23-11-7-5-8-12-23)34-17-15-33-16-18-35-26(20-32-28(30)22(3)4)24-13-9-6-10-14-24/h5-14,25-26H,1,3,15-20H2,2,4H3.
What are the key properties of [2-[2-[2-[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate?
[2-[2-[2-[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate has a molecular weight of 530.78 g/mol, XLogP of 6.91, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59110871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).