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 |
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| PubChem CID | 58670538 |
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| Molecular Formula | C23H42O6S14 |
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| Molecular Weight | 863.52 g/mol |
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| Exact Mass | 861.91 |
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| IUPAC Name | S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-[3-[3-[[3-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate |
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| SMILES | O=C(CCSCSCCCS(=O)CSCSCSC(=O)CCSCSCCC(=O)SCSCSCO)SCSCSCO |
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| 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 |
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| InChIKey | KGTNPBLQALCAAW-UHFFFAOYSA-N |
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| XLogP | 7.92 |
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| TPSA | 108.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 19 |
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| Rotatable Bonds | 33 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| 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'} |
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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).