[(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane

C32H50O4S2Si2 — CID 10841546

About [(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane

[(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 10841546) has the molecular formula C32H50O4S2Si2 and a molecular weight of 619.05 g/mol. Its IUPAC name is [(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 10841546
• Molecular Formula: C32H50O4S2Si2
• Molecular Weight: 619.05 g/mol
• Exact Mass: 618.27
• IUPAC Name: [(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C/C(=C\S(=O)c2ccccc2)C(CS(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C32H50O4S2Si2/c1-31(2,3)39(7,8)35-26-21-25(23-37(33)27-17-13-11-14-18-27)29(24-38(34)28-19-15-12-16-20-28)30(22-26)36-40(9,10)32(4,5)6/h11-20,23,26,29-30H,21-22,24H2,1-10H3/b25-23+/t26-,29?,30+,37?,38?/m1/s1
• InChIKey: JTMXRFRVYDJTSL-VGZYNTDCSA-N
• XLogP: 8.68
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.05
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane (CID 10841546) is [(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H]1C/C(=C\S(=O)c2ccccc2)C(CS(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of [(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane?

The InChIKey is JTMXRFRVYDJTSL-VGZYNTDCSA-N. The full InChI is InChI=1S/C32H50O4S2Si2/c1-31(2,3)39(7,8)35-26-21-25(23-37(33)27-17-13-11-14-18-27)29(24-38(34)28-19-15-12-16-20-28)30(22-26)36-40(9,10)32(4,5)6/h11-20,23,26,29-30H,21-22,24H2,1-10H3/b25-23+/t26-,29?,30+,37?,38?/m1/s1.

What are the key properties of [(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane?

[(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 619.05 g/mol, XLogP of 8.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3E,5R)-2-(benzenesulfinylmethyl)-3-(benzenesulfinylmethylidene)-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10841546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).