S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

C24H46O6S17 — CID 58670532

About S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (PubChem CID 58670532) has the molecular formula C24H46O6S17 and a molecular weight of 975.76 g/mol. Its IUPAC name is S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.

Molecular Properties

• Compound Name: S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
• PubChem CID: 58670532
• Molecular Formula: C24H46O6S17
• Molecular Weight: 975.76 g/mol
• Exact Mass: 973.85
• IUPAC Name: S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
• SMILES: O=C(CSCSCSCCS(=O)CSCSCSCSC(=O)CSCSCSCCS(=O)CSCCSCO)SCSCCSCO
• InChI: InChI=1S/C24H46O6S17/c25-11-31-1-3-33-19-44-23(27)9-37-15-40-14-35-6-8-47(30)22-43-18-41-17-42-20-45-24(28)10-38-16-39-13-34-5-7-46(29)21-36-4-2-32-12-26/h25-26H,1-22H2
• InChIKey: DNDCRJLFZZJFNV-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.76
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?

The IUPAC name of S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (CID 58670532) is S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.

What is the SMILES notation for S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?

The canonical SMILES for S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is O=C(CSCSCSCCS(=O)CSCSCSCSC(=O)CSCSCSCCS(=O)CSCCSCO)SCSCCSCO.

What is the InChIKey of S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?

The InChIKey is DNDCRJLFZZJFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O6S17/c25-11-31-1-3-33-19-44-23(27)9-37-15-40-14-35-6-8-47(30)22-43-18-41-17-42-20-45-24(28)10-38-16-39-13-34-5-7-46(29)21-36-4-2-32-12-26/h25-26H,1-22H2.

What are the key properties of S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?

S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate has a molecular weight of 975.76 g/mol, XLogP of 8.01, 38 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).