[1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane

C39H48O2SSi2 — CID 173364608

About [1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane

[1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane (PubChem CID 173364608) has the molecular formula C39H48O2SSi2 and a molecular weight of 637.05 g/mol. Its IUPAC name is [1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane.

Molecular Properties

• Compound Name: [1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane
• PubChem CID: 173364608
• Molecular Formula: C39H48O2SSi2
• Molecular Weight: 637.05 g/mol
• Exact Mass: 636.29
• IUPAC Name: [1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane
• SMILES: CSC1=C[C@@H](C(O[SiH](c2ccccc2)c2ccccc2)C(C)(C)C)[C@@H]1C(O[SiH](c1ccccc1)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C39H48O2SSi2/c1-38(2,3)36(40-43(29-20-12-8-13-21-29)30-22-14-9-15-23-30)33-28-34(42-7)35(33)37(39(4,5)6)41-44(31-24-16-10-17-25-31)32-26-18-11-19-27-32/h8-28,33,35-37,43-44H,1-7H3/t33-,35+,36?,37?/m1/s1
• InChIKey: BSKODNVZAWUZOO-OKIWYNRASA-N
• XLogP: 6.42
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.05
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane?

The IUPAC name of [1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane (CID 173364608) is [1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane.

What is the SMILES notation for [1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane?

The canonical SMILES for [1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane is CSC1=C[C@@H](C(O[SiH](c2ccccc2)c2ccccc2)C(C)(C)C)[C@@H]1C(O[SiH](c1ccccc1)c1ccccc1)C(C)(C)C.

What is the InChIKey of [1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane?

The InChIKey is BSKODNVZAWUZOO-OKIWYNRASA-N. The full InChI is InChI=1S/C39H48O2SSi2/c1-38(2,3)36(40-43(29-20-12-8-13-21-29)30-22-14-9-15-23-30)33-28-34(42-7)35(33)37(39(4,5)6)41-44(31-24-16-10-17-25-31)32-26-18-11-19-27-32/h8-28,33,35-37,43-44H,1-7H3/t33-,35+,36?,37?/m1/s1.

What are the key properties of [1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane?

[1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane has a molecular weight of 637.05 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane is sourced from PubChem (CID 173364608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).