3-tris[[dimethyl-[2-tris(dimethylsilyloxy)silylethyl]silyl]oxy]silylpropane-1-thiol

C33H100O12SSi16 — CID 123325575

About 3-tris[[dimethyl-[2-tris(dimethylsilyloxy)silylethyl]silyl]oxy]silylpropane-1-thiol

3-tris[[dimethyl-[2-tris(dimethylsilyloxy)silylethyl]silyl]oxy]silylpropane-1-thiol (PubChem CID 123325575) has the molecular formula C33H100O12SSi16 and a molecular weight of 1170.59 g/mol. Its IUPAC name is 3-tris[[dimethyl-[2-tris(dimethylsilyloxy)silylethyl]silyl]oxy]silylpropane-1-thiol.

Molecular Properties

• Compound Name: 3-tris[[dimethyl-[2-tris(dimethylsilyloxy)silylethyl]silyl]oxy]silylpropane-1-thiol
• PubChem CID: 123325575
• Molecular Formula: C33H100O12SSi16
• Molecular Weight: 1170.59 g/mol
• Exact Mass: 1168.32
• IUPAC Name: 3-tris[[dimethyl-[2-tris(dimethylsilyloxy)silylethyl]silyl]oxy]silylpropane-1-thiol
• SMILES: C[SiH](C)O[Si](CC[Si](C)(C)O[Si](CCCS)(O[Si](C)(C)CC[Si](O[SiH](C)C)(O[SiH](C)C)O[SiH](C)C)O[Si](C)(C)CC[Si](O[SiH](C)C)(O[SiH](C)C)O[SiH](C)C)(O[SiH](C)C)O[SiH](C)C
• InChI: InChI=1S/C33H100O12SSi16/c1-47(2)34-59(35-48(3)4,36-49(5)6)31-28-56(19,20)43-62(27-25-26-46,44-57(21,22)29-32-60(37-50(7)8,38-51(9)10)39-52(11)12)45-58(23,24)30-33-61(40-53(13)14,41-54(15)16)42-55(17)18/h46-55H,25-33H2,1-24H3
• InChIKey: FANXHPQREUWIBK-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 110.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.59
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tris[[dimethyl-[2-tris(dimethylsilyloxy)silylethyl]silyl]oxy]silylpropane-1-thiol?

The IUPAC name of 3-tris[[dimethyl-[2-tris(dimethylsilyloxy)silylethyl]silyl]oxy]silylpropane-1-thiol (CID 123325575) is 3-tris[[dimethyl-[2-tris(dimethylsilyloxy)silylethyl]silyl]oxy]silylpropane-1-thiol.

What is the SMILES notation for 3-tris[[dimethyl-[2-tris(dimethylsilyloxy)silylethyl]silyl]oxy]silylpropane-1-thiol?

The canonical SMILES for 3-tris[[dimethyl-[2-tris(dimethylsilyloxy)silylethyl]silyl]oxy]silylpropane-1-thiol is C[SiH](C)O[Si](CC[Si](C)(C)O[Si](CCCS)(O[Si](C)(C)CC[Si](O[SiH](C)C)(O[SiH](C)C)O[SiH](C)C)O[Si](C)(C)CC[Si](O[SiH](C)C)(O[SiH](C)C)O[SiH](C)C)(O[SiH](C)C)O[SiH](C)C.

What is the InChIKey of 3-tris[[dimethyl-[2-tris(dimethylsilyloxy)silylethyl]silyl]oxy]silylpropane-1-thiol?

The InChIKey is FANXHPQREUWIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H100O12SSi16/c1-47(2)34-59(35-48(3)4,36-49(5)6)31-28-56(19,20)43-62(27-25-26-46,44-57(21,22)29-32-60(37-50(7)8,38-51(9)10)39-52(11)12)45-58(23,24)30-33-61(40-53(13)14,41-54(15)16)42-55(17)18/h46-55H,25-33H2,1-24H3.

What are the key properties of 3-tris[[dimethyl-[2-tris(dimethylsilyloxy)silylethyl]silyl]oxy]silylpropane-1-thiol?

3-tris[[dimethyl-[2-tris(dimethylsilyloxy)silylethyl]silyl]oxy]silylpropane-1-thiol has a molecular weight of 1170.59 g/mol, XLogP of 8.73, 36 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tris[[dimethyl-[2-tris(dimethylsilyloxy)silylethyl]silyl]oxy]silylpropane-1-thiol is sourced from PubChem (CID 123325575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).