About S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate (PubChem CID 58670502) has the molecular formula C24H46O6S14
and a molecular weight of 879.56 g/mol. Its IUPAC name is S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate.
Molecular Properties
| Compound Name | S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate |
|---|
| PubChem CID | 58670502 |
|---|
| Molecular Formula | C24H46O6S14 |
|---|
| Molecular Weight | 879.56 g/mol |
|---|
| Exact Mass | 877.94 |
|---|
| IUPAC Name | S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate |
|---|
| SMILES | O=C(CSCCSCCS(=O)CSCCSCSC(=O)CSCCSCCS(=O)CCSCSCO)SCCSCSCO |
|---|
| InChI | InChI=1S/C24H46O6S14/c25-17-39-19-35-7-8-41-23(27)15-33-3-2-32-10-14-44(30)22-38-6-5-36-21-42-24(28)16-34-4-1-31-9-12-43(29)13-11-37-20-40-18-26/h25-26H,1-22H2 |
|---|
| InChIKey | SBFIPJNXPLBCTH-UHFFFAOYSA-N |
|---|
| XLogP | 6.07 |
|---|
| TPSA | 108.74 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 18 |
|---|
| Rotatable Bonds | 35 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 879.56 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 18 |
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-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]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-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
The IUPAC name of S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate (CID 58670502) is S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate.
What is the SMILES notation for S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
The canonical SMILES for S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate is O=C(CSCCSCCS(=O)CSCCSCSC(=O)CSCCSCCS(=O)CCSCSCO)SCCSCSCO.
What is the InChIKey of S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
The InChIKey is SBFIPJNXPLBCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O6S14/c25-17-39-19-35-7-8-41-23(27)15-33-3-2-32-10-14-44(30)22-38-6-5-36-21-42-24(28)16-34-4-1-31-9-12-43(29)13-11-37-20-40-18-26/h25-26H,1-22H2.
What are the key properties of S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate has a molecular weight of 879.56 g/mol, XLogP of 6.07, 35 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).