About 2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol
2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol (PubChem CID 90140948) has the molecular formula C28H58O8S5
and a molecular weight of 683.10 g/mol. Its IUPAC name is 2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol.
Molecular Properties
| Compound Name | 2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol |
|---|
| PubChem CID | 90140948 |
|---|
| Molecular Formula | C28H58O8S5 |
|---|
| Molecular Weight | 683.10 g/mol |
|---|
| Exact Mass | 682.27 |
|---|
| IUPAC Name | 2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol |
|---|
| SMILES | OCC(COCCCS)(COCCCS)COCCCSCCCOCC(CO)(COCCCS)COCCCS |
|---|
| InChI | InChI=1S/C28H58O8S5/c29-19-27(21-31-7-1-13-37,22-32-8-2-14-38)25-35-11-5-17-41-18-6-12-36-26-28(20-30,23-33-9-3-15-39)24-34-10-4-16-40/h29-30,37-40H,1-26H2 |
|---|
| InChIKey | WMYVDCWBEYGWIF-UHFFFAOYSA-N |
|---|
| XLogP | 3.84 |
|---|
| TPSA | 95.84 Ų |
|---|
| H-Bond Donors | 6 |
|---|
| H-Bond Acceptors | 13 |
|---|
| Rotatable Bonds | 34 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 683.10 |
| LogP ≤ 5 | 3.84 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Analyze 2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol 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-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol?
The IUPAC name of 2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol (CID 90140948) is 2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol.
What is the SMILES notation for 2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol?
The canonical SMILES for 2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol is OCC(COCCCS)(COCCCS)COCCCSCCCOCC(CO)(COCCCS)COCCCS.
What is the InChIKey of 2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol?
The InChIKey is WMYVDCWBEYGWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O8S5/c29-19-27(21-31-7-1-13-37,22-32-8-2-14-38)25-35-11-5-17-41-18-6-12-36-26-28(20-30,23-33-9-3-15-39)24-34-10-4-16-40/h29-30,37-40H,1-26H2.
What are the key properties of 2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol?
2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol has a molecular weight of 683.10 g/mol, XLogP of 3.84, 34 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol is sourced from PubChem (CID 90140948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).