About S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate
S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate (PubChem CID 59488123) has the molecular formula C25H46O6S12
and a molecular weight of 827.44 g/mol. Its IUPAC name is S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate.
Molecular Properties
| Compound Name | S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate |
|---|
| PubChem CID | 59488123 |
|---|
| Molecular Formula | C25H46O6S12 |
|---|
| Molecular Weight | 827.44 g/mol |
|---|
| Exact Mass | 825.99 |
|---|
| IUPAC Name | S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate |
|---|
| SMILES | O=C(CCSCSCCCS(=O)CCSCSCCSC(=O)CCSCSCCC(=O)SCCSCO)SCCSCO |
|---|
| InChI | InChI=1S/C25H46O6S12/c26-18-32-9-12-40-23(28)2-6-35-20-34-5-1-16-43(31)17-15-39-22-38-11-14-42-25(30)4-8-37-21-36-7-3-24(29)41-13-10-33-19-27/h26-27H,1-22H2 |
|---|
| InChIKey | HNJBUMJWECNPHP-UHFFFAOYSA-N |
|---|
| XLogP | 6.71 |
|---|
| TPSA | 108.74 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 17 |
|---|
| Rotatable Bonds | 33 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 827.44 |
| LogP ≤ 5 | 6.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
|---|
Analyze S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate 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-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate?
The IUPAC name of S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate (CID 59488123) is S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate.
What is the SMILES notation for S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate?
The canonical SMILES for S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate is O=C(CCSCSCCCS(=O)CCSCSCCSC(=O)CCSCSCCC(=O)SCCSCO)SCCSCO.
What is the InChIKey of S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate?
The InChIKey is HNJBUMJWECNPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O6S12/c26-18-32-9-12-40-23(28)2-6-35-20-34-5-1-16-43(31)17-15-39-22-38-11-14-42-25(30)4-8-37-21-36-7-3-24(29)41-13-10-33-19-27/h26-27H,1-22H2.
What are the key properties of S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate?
S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate has a molecular weight of 827.44 g/mol, XLogP of 6.71, 33 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate is sourced from PubChem (CID 59488123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).