About S-(10-sulfanyldecyl) 4-cyano-4-[[2-cyano-5-oxo-5-(10-sulfanyldecylsulfanyl)pentan-2-yl]diazenyl]pentanethioate
S-(10-sulfanyldecyl) 4-cyano-4-[[2-cyano-5-oxo-5-(10-sulfanyldecylsulfanyl)pentan-2-yl]diazenyl]pentanethioate (PubChem CID 89251709) has the molecular formula C32H56N4O2S4
and a molecular weight of 657.09 g/mol. Its IUPAC name is S-(10-sulfanyldecyl) 4-cyano-4-[[2-cyano-5-oxo-5-(10-sulfanyldecylsulfanyl)pentan-2-yl]diazenyl]pentanethioate.
Molecular Properties
| Compound Name | S-(10-sulfanyldecyl) 4-cyano-4-[[2-cyano-5-oxo-5-(10-sulfanyldecylsulfanyl)pentan-2-yl]diazenyl]pentanethioate |
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| PubChem CID | 89251709 |
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| Molecular Formula | C32H56N4O2S4 |
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| Molecular Weight | 657.09 g/mol |
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| Exact Mass | 656.33 |
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| IUPAC Name | S-(10-sulfanyldecyl) 4-cyano-4-[[2-cyano-5-oxo-5-(10-sulfanyldecylsulfanyl)pentan-2-yl]diazenyl]pentanethioate |
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| SMILES | CC(C#N)(CCC(=O)SCCCCCCCCCCS)/N=N/C(C)(C#N)CCC(=O)SCCCCCCCCCCS |
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| InChI | InChI=1S/C32H56N4O2S4/c1-31(27-33,21-19-29(37)41-25-17-13-9-5-3-7-11-15-23-39)35-36-32(2,28-34)22-20-30(38)42-26-18-14-10-6-4-8-12-16-24-40/h39-40H,3-26H2,1-2H3/b36-35+ |
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| InChIKey | FHRPKAVSUCGTJL-ULDVOPSXSA-N |
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| XLogP | 10.18 |
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| TPSA | 106.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 657.09 |
| LogP ≤ 5 | 10.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of S-(10-sulfanyldecyl) 4-cyano-4-[[2-cyano-5-oxo-5-(10-sulfanyldecylsulfanyl)pentan-2-yl]diazenyl]pentanethioate?
The IUPAC name of S-(10-sulfanyldecyl) 4-cyano-4-[[2-cyano-5-oxo-5-(10-sulfanyldecylsulfanyl)pentan-2-yl]diazenyl]pentanethioate (CID 89251709) is S-(10-sulfanyldecyl) 4-cyano-4-[[2-cyano-5-oxo-5-(10-sulfanyldecylsulfanyl)pentan-2-yl]diazenyl]pentanethioate.
What is the SMILES notation for S-(10-sulfanyldecyl) 4-cyano-4-[[2-cyano-5-oxo-5-(10-sulfanyldecylsulfanyl)pentan-2-yl]diazenyl]pentanethioate?
The canonical SMILES for S-(10-sulfanyldecyl) 4-cyano-4-[[2-cyano-5-oxo-5-(10-sulfanyldecylsulfanyl)pentan-2-yl]diazenyl]pentanethioate is CC(C#N)(CCC(=O)SCCCCCCCCCCS)/N=N/C(C)(C#N)CCC(=O)SCCCCCCCCCCS.
What is the InChIKey of S-(10-sulfanyldecyl) 4-cyano-4-[[2-cyano-5-oxo-5-(10-sulfanyldecylsulfanyl)pentan-2-yl]diazenyl]pentanethioate?
The InChIKey is FHRPKAVSUCGTJL-ULDVOPSXSA-N. The full InChI is InChI=1S/C32H56N4O2S4/c1-31(27-33,21-19-29(37)41-25-17-13-9-5-3-7-11-15-23-39)35-36-32(2,28-34)22-20-30(38)42-26-18-14-10-6-4-8-12-16-24-40/h39-40H,3-26H2,1-2H3/b36-35+.
What are the key properties of S-(10-sulfanyldecyl) 4-cyano-4-[[2-cyano-5-oxo-5-(10-sulfanyldecylsulfanyl)pentan-2-yl]diazenyl]pentanethioate?
S-(10-sulfanyldecyl) 4-cyano-4-[[2-cyano-5-oxo-5-(10-sulfanyldecylsulfanyl)pentan-2-yl]diazenyl]pentanethioate has a molecular weight of 657.09 g/mol, XLogP of 10.18, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-(10-sulfanyldecyl) 4-cyano-4-[[2-cyano-5-oxo-5-(10-sulfanyldecylsulfanyl)pentan-2-yl]diazenyl]pentanethioate is sourced from PubChem (CID 89251709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).