About tert-butyl-[(2R)-2-[[cyclohexen-1-ylmethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
tert-butyl-[(2R)-2-[[cyclohexen-1-ylmethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane (PubChem CID 10874044) has the molecular formula C25H43NO2SSi
and a molecular weight of 449.78 g/mol. Its IUPAC name is tert-butyl-[(2R)-2-[[cyclohexen-1-ylmethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane.
Molecular Properties
| Compound Name | tert-butyl-[(2R)-2-[[cyclohexen-1-ylmethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane |
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| PubChem CID | 10874044 |
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| Molecular Formula | C25H43NO2SSi |
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| Molecular Weight | 449.78 g/mol |
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| Exact Mass | 449.28 |
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| IUPAC Name | tert-butyl-[(2R)-2-[[cyclohexen-1-ylmethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane |
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| SMILES | Cc1ccc(S(=O)(CC2=CCCCC2)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C)cc1 |
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| InChI | InChI=1S/C25H43NO2SSi/c1-20(2)24(18-28-30(7,8)25(4,5)6)26-29(27,19-22-12-10-9-11-13-22)23-16-14-21(3)15-17-23/h12,14-17,20,24H,9-11,13,18-19H2,1-8H3/t24-,29?/m0/s1 |
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| InChIKey | VFHYAZWGYCAGOF-CTLOQAHHSA-N |
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| XLogP | 7.37 |
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| TPSA | 38.66 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 | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 449.78 |
| LogP ≤ 5 | 7.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[(2R)-2-[[cyclohexen-1-ylmethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2R)-2-[[cyclohexen-1-ylmethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane (CID 10874044) is tert-butyl-[(2R)-2-[[cyclohexen-1-ylmethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R)-2-[[cyclohexen-1-ylmethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R)-2-[[cyclohexen-1-ylmethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane is Cc1ccc(S(=O)(CC2=CCCCC2)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl-[(2R)-2-[[cyclohexen-1-ylmethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?
The InChIKey is VFHYAZWGYCAGOF-CTLOQAHHSA-N. The full InChI is InChI=1S/C25H43NO2SSi/c1-20(2)24(18-28-30(7,8)25(4,5)6)26-29(27,19-22-12-10-9-11-13-22)23-16-14-21(3)15-17-23/h12,14-17,20,24H,9-11,13,18-19H2,1-8H3/t24-,29?/m0/s1.
What are the key properties of tert-butyl-[(2R)-2-[[cyclohexen-1-ylmethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?
tert-butyl-[(2R)-2-[[cyclohexen-1-ylmethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane has a molecular weight of 449.78 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-2-[[cyclohexen-1-ylmethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane is sourced from PubChem (CID 10874044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).