S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate

C25H48O6S14 — CID 58670574

About S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate

S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate (PubChem CID 58670574) has the molecular formula C25H48O6S14 and a molecular weight of 893.59 g/mol. Its IUPAC name is S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate.

Molecular Properties

• Compound Name: S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate
• PubChem CID: 58670574
• Molecular Formula: C25H48O6S14
• Molecular Weight: 893.59 g/mol
• Exact Mass: 891.95
• IUPAC Name: S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate
• SMILES: O=C(CCSCSCCCS(=O)CSCSCO)SCCSCSCCS(=O)CCCSCSCCC(=O)SCSCSCO
• InChI: InChI=1S/C25H48O6S14/c26-15-38-20-40-22-43-25(29)4-8-35-17-32-5-1-12-44(30)14-11-37-19-36-9-10-42-24(28)3-7-34-18-33-6-2-13-45(31)23-41-21-39-16-27/h26-27H,1-23H2
• InChIKey: FXNJXFHHIGIJPH-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.59
LogP ≤ 5	7.50
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'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate?

The IUPAC name of S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate (CID 58670574) is S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate.

What is the SMILES notation for S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate?

The canonical SMILES for S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate is O=C(CCSCSCCCS(=O)CSCSCO)SCCSCSCCS(=O)CCCSCSCCC(=O)SCSCSCO.

What is the InChIKey of S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate?

The InChIKey is FXNJXFHHIGIJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O6S14/c26-15-38-20-40-22-43-25(29)4-8-35-17-32-5-1-12-44(30)14-11-37-19-36-9-10-42-24(28)3-7-34-18-33-6-2-13-45(31)23-41-21-39-16-27/h26-27H,1-23H2.

What are the key properties of S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate?

S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate has a molecular weight of 893.59 g/mol, XLogP of 7.50, 36 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[2-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)propylsulfanylmethylsulfanyl]propanethioate is sourced from PubChem (CID 58670574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).