S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate

C23H42O6S14 — CID 58670538

About S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate

S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate (PubChem CID 58670538) has the molecular formula C23H42O6S14 and a molecular weight of 863.52 g/mol. Its IUPAC name is S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate.

Molecular Properties

• Compound Name: S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate
• PubChem CID: 58670538
• Molecular Formula: C23H42O6S14
• Molecular Weight: 863.52 g/mol
• Exact Mass: 861.91
• IUPAC Name: S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate
• SMILES: O=C(CCSCSCCCS(=O)CSCSCSC(=O)CCSCSCCC(=O)SCSCSCO)SCSCSCO
• InChI: InChI=1S/C23H42O6S14/c24-10-34-14-36-17-40-21(26)2-6-31-12-30-5-1-9-43(29)20-39-16-38-19-42-23(28)4-8-33-13-32-7-3-22(27)41-18-37-15-35-11-25/h24-25H,1-20H2
• InChIKey: KGTNPBLQALCAAW-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.52
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate?

The IUPAC name of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate (CID 58670538) is S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate.

What is the SMILES notation for S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate?

The canonical SMILES for S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate is O=C(CCSCSCCCS(=O)CSCSCSC(=O)CCSCSCCC(=O)SCSCSCO)SCSCSCO.

What is the InChIKey of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate?

The InChIKey is KGTNPBLQALCAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6S14/c24-10-34-14-36-17-40-21(26)2-6-31-12-30-5-1-9-43(29)20-39-16-38-19-42-23(28)4-8-33-13-32-7-3-22(27)41-18-37-15-35-11-25/h24-25H,1-20H2.

What are the key properties of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate?

S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate has a molecular weight of 863.52 g/mol, XLogP of 7.92, 33 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate is sourced from PubChem (CID 58670538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).