About 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid
1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid (PubChem CID 160846006) has the molecular formula C63H71N3O6S3
and a molecular weight of 1062.48 g/mol. Its IUPAC name is 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid.
Molecular Properties
| Compound Name | 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid |
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| PubChem CID | 160846006 |
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| Molecular Formula | C63H71N3O6S3 |
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| Molecular Weight | 1062.48 g/mol |
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| Exact Mass | 1061.45 |
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| IUPAC Name | 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid |
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| SMILES | C.C.N#Cc1ccc(-c2ccc(S)cc2)cc1.N#Cc1ccc(-c2ccc(SC(=O)CCCCCCCCCC(=O)Sc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.O=C(O)CCCCCCCCCC(=O)O |
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| InChI | InChI=1S/C37H34N2O2S2.C13H9NS.C11H20O4.2CH4/c38-26-28-10-14-30(15-11-28)32-18-22-34(23-19-32)42-36(40)8-6-4-2-1-3-5-7-9-37(41)43-35-24-20-33(21-25-35)31-16-12-29(27-39)13-17-31;14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;12-10(13)8-6-4-2-1-3-5-7-9-11(14)15;;/h10-25H,1-9H2;1-8,15H;1-9H2,(H,12,13)(H,14,15);2*1H4 |
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| InChIKey | SIQPQYPOZAJYLJ-UHFFFAOYSA-N |
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| XLogP | 17.67 |
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| TPSA | 180.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 25 |
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| Heavy Atoms | 75 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1062.48 |
| LogP ≤ 5 | 17.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid?
The IUPAC name of 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid (CID 160846006) is 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid.
What is the SMILES notation for 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid?
The canonical SMILES for 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid is C.C.N#Cc1ccc(-c2ccc(S)cc2)cc1.N#Cc1ccc(-c2ccc(SC(=O)CCCCCCCCCC(=O)Sc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.O=C(O)CCCCCCCCCC(=O)O.
What is the InChIKey of 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid?
The InChIKey is SIQPQYPOZAJYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O2S2.C13H9NS.C11H20O4.2CH4/c38-26-28-10-14-30(15-11-28)32-18-22-34(23-19-32)42-36(40)8-6-4-2-1-3-5-7-9-37(41)43-35-24-20-33(21-25-35)31-16-12-29(27-39)13-17-31;14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;12-10(13)8-6-4-2-1-3-5-7-9-11(14)15;;/h10-25H,1-9H2;1-8,15H;1-9H2,(H,12,13)(H,14,15);2*1H4.
What are the key properties of 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid?
1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid has a molecular weight of 1062.48 g/mol, XLogP of 17.67, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid is sourced from PubChem (CID 160846006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).