S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate

C20H38O7S12 — CID 58670556

About S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate

S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate (PubChem CID 58670556) has the molecular formula C20H38O7S12 and a molecular weight of 775.32 g/mol. Its IUPAC name is S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate.

Molecular Properties

• Compound Name: S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
• PubChem CID: 58670556
• Molecular Formula: C20H38O7S12
• Molecular Weight: 775.32 g/mol
• Exact Mass: 773.93
• IUPAC Name: S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
• SMILES: O=C(CSCCSCCS(=O)CSCSC(=O)CSCCSCCOOCSCSCO)SCSCSCO
• InChI: InChI=1S/C20H38O7S12/c21-11-32-14-34-13-27-26-1-2-28-3-5-30-10-20(24)38-17-36-18-39(25)8-7-29-4-6-31-9-19(23)37-16-35-15-33-12-22/h21-22H,1-18H2
• InChIKey: XUMWVQPOCMCKJC-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.32
LogP ≤ 5	5.45
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?

The IUPAC name of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate (CID 58670556) is S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate.

What is the SMILES notation for S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?

The canonical SMILES for S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate is O=C(CSCCSCCS(=O)CSCSC(=O)CSCCSCCOOCSCSCO)SCSCSCO.

What is the InChIKey of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?

The InChIKey is XUMWVQPOCMCKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S12/c21-11-32-14-34-13-27-26-1-2-28-3-5-30-10-20(24)38-17-36-18-39(25)8-7-29-4-6-31-9-19(23)37-16-35-15-33-12-22/h21-22H,1-18H2.

What are the key properties of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?

S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate has a molecular weight of 775.32 g/mol, XLogP of 5.45, 31 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).