S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate

C18H34O6S11 — CID 58670889

About S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate

S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate (PubChem CID 58670889) has the molecular formula C18H34O6S11 and a molecular weight of 699.20 g/mol. Its IUPAC name is S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate.

Molecular Properties

• Compound Name: S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
• PubChem CID: 58670889
• Molecular Formula: C18H34O6S11
• Molecular Weight: 699.20 g/mol
• Exact Mass: 697.93
• IUPAC Name: S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
• SMILES: O=C(CSCSCCS(=O)CSCSCSCSC(=O)CSCSCCS(=O)CCO)SCCO
• InChI: InChI=1S/C18H34O6S11/c19-1-3-32-17(21)9-27-12-26-5-8-35(24)16-31-14-29-13-30-15-33-18(22)10-28-11-25-4-7-34(23)6-2-20/h19-20H,1-16H2
• InChIKey: NFRFJWHKCYNFLB-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.20
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?

The IUPAC name of S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate (CID 58670889) is S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate.

What is the SMILES notation for S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?

The canonical SMILES for S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate is O=C(CSCSCCS(=O)CSCSCSCSC(=O)CSCSCCS(=O)CCO)SCCO.

What is the InChIKey of S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?

The InChIKey is NFRFJWHKCYNFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6S11/c19-1-3-32-17(21)9-27-12-26-5-8-35(24)16-31-14-29-13-30-15-33-18(22)10-28-11-25-4-7-34(23)6-2-20/h19-20H,1-16H2.

What are the key properties of S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?

S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate has a molecular weight of 699.20 g/mol, XLogP of 3.87, 26 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).