About N-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-3-ylidene]-2-methylpropane-2-sulfinamide
N-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-3-ylidene]-2-methylpropane-2-sulfinamide (PubChem CID 123725290) has the molecular formula C21H47NO3SSi2
and a molecular weight of 449.85 g/mol. Its IUPAC name is N-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-3-ylidene]-2-methylpropane-2-sulfinamide.
Molecular Properties
| Compound Name | N-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-3-ylidene]-2-methylpropane-2-sulfinamide |
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| PubChem CID | 123725290 |
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| Molecular Formula | C21H47NO3SSi2 |
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| Molecular Weight | 449.85 g/mol |
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| Exact Mass | 449.28 |
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| IUPAC Name | N-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-3-ylidene]-2-methylpropane-2-sulfinamide |
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| SMILES | CCC(=NS(=O)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C21H47NO3SSi2/c1-15-17(22-26(23)19(2,3)4)18(25-28(13,14)21(8,9)10)16-24-27(11,12)20(5,6)7/h18H,15-16H2,1-14H3/t18-,26?/m1/s1 |
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| InChIKey | YHELQQWWMVLTAO-QOBPCVTDSA-N |
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| XLogP | 6.71 |
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| TPSA | 47.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 449.85 |
| LogP ≤ 5 | 6.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-3-ylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-3-ylidene]-2-methylpropane-2-sulfinamide (CID 123725290) is N-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-3-ylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-3-ylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-3-ylidene]-2-methylpropane-2-sulfinamide is CCC(=NS(=O)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-3-ylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is YHELQQWWMVLTAO-QOBPCVTDSA-N. The full InChI is InChI=1S/C21H47NO3SSi2/c1-15-17(22-26(23)19(2,3)4)18(25-28(13,14)21(8,9)10)16-24-27(11,12)20(5,6)7/h18H,15-16H2,1-14H3/t18-,26?/m1/s1.
What are the key properties of N-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-3-ylidene]-2-methylpropane-2-sulfinamide?
N-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-3-ylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 449.85 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-3-ylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 123725290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).