About tert-butyl-dimethyl-[(S)-[(2R,3R)-3-(4-methylphenyl)sulfanyl-3-nitrooxiran-2-yl]-phenylmethoxy]silane
tert-butyl-dimethyl-[(S)-[(2R,3R)-3-(4-methylphenyl)sulfanyl-3-nitrooxiran-2-yl]-phenylmethoxy]silane (PubChem CID 11796955) has the molecular formula C22H29NO4SSi
and a molecular weight of 431.63 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(S)-[(2R,3R)-3-(4-methylphenyl)sulfanyl-3-nitrooxiran-2-yl]-phenylmethoxy]silane.
Molecular Properties
| Compound Name | tert-butyl-dimethyl-[(S)-[(2R,3R)-3-(4-methylphenyl)sulfanyl-3-nitrooxiran-2-yl]-phenylmethoxy]silane |
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| PubChem CID | 11796955 |
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| Molecular Formula | C22H29NO4SSi |
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| Molecular Weight | 431.63 g/mol |
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| Exact Mass | 431.16 |
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| IUPAC Name | tert-butyl-dimethyl-[(S)-[(2R,3R)-3-(4-methylphenyl)sulfanyl-3-nitrooxiran-2-yl]-phenylmethoxy]silane |
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| SMILES | Cc1ccc(S[C@]2([N+](=O)[O-])O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1 |
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| InChI | InChI=1S/C22H29NO4SSi/c1-16-12-14-18(15-13-16)28-22(23(24)25)20(26-22)19(17-10-8-7-9-11-17)27-29(5,6)21(2,3)4/h7-15,19-20H,1-6H3/t19-,20+,22+/m0/s1 |
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| InChIKey | CAQLZEHHDHOXNY-TUNNFDKTSA-N |
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| XLogP | 6.18 |
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| TPSA | 64.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 431.63 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-dimethyl-[(S)-[(2R,3R)-3-(4-methylphenyl)sulfanyl-3-nitrooxiran-2-yl]-phenylmethoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(S)-[(2R,3R)-3-(4-methylphenyl)sulfanyl-3-nitrooxiran-2-yl]-phenylmethoxy]silane (CID 11796955) is tert-butyl-dimethyl-[(S)-[(2R,3R)-3-(4-methylphenyl)sulfanyl-3-nitrooxiran-2-yl]-phenylmethoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(S)-[(2R,3R)-3-(4-methylphenyl)sulfanyl-3-nitrooxiran-2-yl]-phenylmethoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(S)-[(2R,3R)-3-(4-methylphenyl)sulfanyl-3-nitrooxiran-2-yl]-phenylmethoxy]silane is Cc1ccc(S[C@]2([N+](=O)[O-])O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl-dimethyl-[(S)-[(2R,3R)-3-(4-methylphenyl)sulfanyl-3-nitrooxiran-2-yl]-phenylmethoxy]silane?
The InChIKey is CAQLZEHHDHOXNY-TUNNFDKTSA-N. The full InChI is InChI=1S/C22H29NO4SSi/c1-16-12-14-18(15-13-16)28-22(23(24)25)20(26-22)19(17-10-8-7-9-11-17)27-29(5,6)21(2,3)4/h7-15,19-20H,1-6H3/t19-,20+,22+/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(S)-[(2R,3R)-3-(4-methylphenyl)sulfanyl-3-nitrooxiran-2-yl]-phenylmethoxy]silane?
tert-butyl-dimethyl-[(S)-[(2R,3R)-3-(4-methylphenyl)sulfanyl-3-nitrooxiran-2-yl]-phenylmethoxy]silane has a molecular weight of 431.63 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(S)-[(2R,3R)-3-(4-methylphenyl)sulfanyl-3-nitrooxiran-2-yl]-phenylmethoxy]silane is sourced from PubChem (CID 11796955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).