S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate

C16H28O6S9 — CID 58670528

About S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate

S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate (PubChem CID 58670528) has the molecular formula C16H28O6S9 and a molecular weight of 605.00 g/mol. Its IUPAC name is S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate.

Molecular Properties

• Compound Name: S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
• PubChem CID: 58670528
• Molecular Formula: C16H28O6S9
• Molecular Weight: 605.00 g/mol
• Exact Mass: 603.94
• IUPAC Name: S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
• SMILES: O=C(CSCCS(=O)CSCSC(=O)CSCC(=O)SCCSCO)SCCSCO
• InChI: InChI=1S/C16H28O6S9/c17-10-24-1-3-28-14(19)7-23-5-6-31(22)13-27-12-30-16(21)9-26-8-15(20)29-4-2-25-11-18/h17-18H,1-13H2
• InChIKey: WLCNUJDNOLODCN-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.00
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate?

The IUPAC name of S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate (CID 58670528) is S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate.

What is the SMILES notation for S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate?

The canonical SMILES for S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate is O=C(CSCCS(=O)CSCSC(=O)CSCC(=O)SCCSCO)SCCSCO.

What is the InChIKey of S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate?

The InChIKey is WLCNUJDNOLODCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6S9/c17-10-24-1-3-28-14(19)7-23-5-6-31(22)13-27-12-30-16(21)9-26-8-15(20)29-4-2-25-11-18/h17-18H,1-13H2.

What are the key properties of S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate?

S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate has a molecular weight of 605.00 g/mol, XLogP of 3.00, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).