tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane

C27H47NO2SSi — CID 10552622

About tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane

tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane (PubChem CID 10552622) has the molecular formula C27H47NO2SSi and a molecular weight of 477.83 g/mol. Its IUPAC name is tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
• PubChem CID: 10552622
• Molecular Formula: C27H47NO2SSi
• Molecular Weight: 477.83 g/mol
• Exact Mass: 477.31
• IUPAC Name: tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
• SMILES: Cc1ccc(S(=O)(CC2=CC(C)(C)CCC2)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C27H47NO2SSi/c1-21(2)25(19-30-32(9,10)26(4,5)6)28-31(29,24-15-13-22(3)14-16-24)20-23-12-11-17-27(7,8)18-23/h13-16,18,21,25H,11-12,17,19-20H2,1-10H3/t25-,31?/m0/s1
• InChIKey: PBIQHXDOORZHAD-ZGAORZAOSA-N
• XLogP: 8.00
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.83
LogP ≤ 5	8.00
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane (CID 10552622) is tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane is Cc1ccc(S(=O)(CC2=CC(C)(C)CCC2)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C)cc1.

What is the InChIKey of tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?

The InChIKey is PBIQHXDOORZHAD-ZGAORZAOSA-N. The full InChI is InChI=1S/C27H47NO2SSi/c1-21(2)25(19-30-32(9,10)26(4,5)6)28-31(29,24-15-13-22(3)14-16-24)20-23-12-11-17-27(7,8)18-23/h13-16,18,21,25H,11-12,17,19-20H2,1-10H3/t25-,31?/m0/s1.

What are the key properties of tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?

tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane has a molecular weight of 477.83 g/mol, XLogP of 8.00, 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-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane is sourced from PubChem (CID 10552622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).