2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate

C18H34O8S9 — CID 58671298

About 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate

2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate (PubChem CID 58671298) has the molecular formula C18H34O8S9 and a molecular weight of 667.06 g/mol. Its IUPAC name is 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate.

Molecular Properties

• Compound Name: 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate
• PubChem CID: 58671298
• Molecular Formula: C18H34O8S9
• Molecular Weight: 667.06 g/mol
• Exact Mass: 665.97
• IUPAC Name: 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate
• SMILES: O=C(CSCCS(=O)CSCSC(=O)CSCCOOCCSCSCO)OCCSCSCO
• InChI: InChI=1S/C18H34O8S9/c19-11-31-13-29-4-1-24-17(21)9-28-7-8-35(23)16-33-15-34-18(22)10-27-5-2-25-26-3-6-30-14-32-12-20/h19-20H,1-16H2
• InChIKey: BBEGSONSJQVMSS-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.06
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate?

The IUPAC name of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate (CID 58671298) is 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate.

What is the SMILES notation for 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate?

The canonical SMILES for 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate is O=C(CSCCS(=O)CSCSC(=O)CSCCOOCCSCSCO)OCCSCSCO.

What is the InChIKey of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate?

The InChIKey is BBEGSONSJQVMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O8S9/c19-11-31-13-29-4-1-24-17(21)9-28-7-8-35(23)16-33-15-34-18(22)10-27-5-2-25-26-3-6-30-14-32-12-20/h19-20H,1-16H2.

What are the key properties of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate?

2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate has a molecular weight of 667.06 g/mol, XLogP of 3.35, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate is sourced from PubChem (CID 58671298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).