About 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 54270572) has the molecular formula C30H39NO4S
and a molecular weight of 509.71 g/mol. Its IUPAC name is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione.
Molecular Properties
| Compound Name | 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione |
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| PubChem CID | 54270572 |
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| Molecular Formula | C30H39NO4S |
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| Molecular Weight | 509.71 g/mol |
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| Exact Mass | 509.26 |
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| IUPAC Name | 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione |
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| SMILES | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1N |
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| InChI | InChI=1S/C30H39NO4S/c1-19-16-26(23(17-24(19)31)29(2,3)4)36-27-25(33)18-30(35-28(27)34,21-8-6-5-7-9-21)15-14-20-10-12-22(32)13-11-20/h10-13,16-17,21,27,32H,5-9,14-15,18,31H2,1-4H3 |
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| InChIKey | RJUTYQZIBBOHGS-UHFFFAOYSA-N |
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| XLogP | 6.51 |
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| TPSA | 89.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.71 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (CID 54270572) is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1N.
What is the InChIKey of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is RJUTYQZIBBOHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO4S/c1-19-16-26(23(17-24(19)31)29(2,3)4)36-27-25(33)18-30(35-28(27)34,21-8-6-5-7-9-21)15-14-20-10-12-22(32)13-11-20/h10-13,16-17,21,27,32H,5-9,14-15,18,31H2,1-4H3.
What are the key properties of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 509.71 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 54270572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).