About 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol
4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol (PubChem CID 89356331) has the molecular formula C36H59OPS
and a molecular weight of 570.91 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol.
Molecular Properties
| Compound Name | 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol |
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| PubChem CID | 89356331 |
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| Molecular Formula | C36H59OPS |
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| Molecular Weight | 570.91 g/mol |
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| Exact Mass | 570.40 |
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| IUPAC Name | 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol |
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| SMILES | CCCCCC(C)C(C)(C)c1cc(C(C)(C)C)cc(C(CC)(CCCCC)Pc2ccc(C)cc2CS)c1O |
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| InChI | InChI=1S/C36H59OPS/c1-11-14-16-18-27(5)35(9,10)30-23-29(34(6,7)8)24-31(33(30)37)36(13-3,21-17-15-12-2)38-32-20-19-26(4)22-28(32)25-39/h19-20,22-24,27,37-39H,11-18,21,25H2,1-10H3 |
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| InChIKey | LETJNGJMWSTVMG-UHFFFAOYSA-N |
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| XLogP | 11.11 |
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| TPSA | 20.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.91 |
| LogP ≤ 5 | 11.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol?
The IUPAC name of 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol (CID 89356331) is 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol is CCCCCC(C)C(C)(C)c1cc(C(C)(C)C)cc(C(CC)(CCCCC)Pc2ccc(C)cc2CS)c1O.
What is the InChIKey of 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol?
The InChIKey is LETJNGJMWSTVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59OPS/c1-11-14-16-18-27(5)35(9,10)30-23-29(34(6,7)8)24-31(33(30)37)36(13-3,21-17-15-12-2)38-32-20-19-26(4)22-28(32)25-39/h19-20,22-24,27,37-39H,11-18,21,25H2,1-10H3.
What are the key properties of 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol?
4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol has a molecular weight of 570.91 g/mol, XLogP of 11.11, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol is sourced from PubChem (CID 89356331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).