3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane

C38H84O11S3Si3 — CID 59408010

About 3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane

3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane (PubChem CID 59408010) has the molecular formula C38H84O11S3Si3 and a molecular weight of 897.54 g/mol. Its IUPAC name is 3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane.

Molecular Properties

• Compound Name: 3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane
• PubChem CID: 59408010
• Molecular Formula: C38H84O11S3Si3
• Molecular Weight: 897.54 g/mol
• Exact Mass: 896.45
• IUPAC Name: 3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane
• SMILES: CCO[Si](C)(CCCSC(C)OCC(CC)(COC(C)SCCC[Si](OCC)(OCC)OCC)COC(C)SCCC[Si](OCC)(OCC)OCC)OCC
• InChI: InChI=1S/C38H84O11S3Si3/c1-14-38(32-39-35(10)50-26-23-29-53(13,42-15-2)43-16-3,33-40-36(11)51-27-24-30-54(44-17-4,45-18-5)46-19-6)34-41-37(12)52-28-25-31-55(47-20-7,48-21-8)49-22-9/h35-37H,14-34H2,1-13H3
• InChIKey: VYKZUTNTGSIHCY-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 101.53 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.54
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane?

The IUPAC name of 3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane (CID 59408010) is 3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane.

What is the SMILES notation for 3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane?

The canonical SMILES for 3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane is CCO[Si](C)(CCCSC(C)OCC(CC)(COC(C)SCCC[Si](OCC)(OCC)OCC)COC(C)SCCC[Si](OCC)(OCC)OCC)OCC.

What is the InChIKey of 3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane?

The InChIKey is VYKZUTNTGSIHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H84O11S3Si3/c1-14-38(32-39-35(10)50-26-23-29-53(13,42-15-2)43-16-3,33-40-36(11)51-27-24-30-54(44-17-4,45-18-5)46-19-6)34-41-37(12)52-28-25-31-55(47-20-7,48-21-8)49-22-9/h35-37H,14-34H2,1-13H3.

What are the key properties of 3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane?

3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane has a molecular weight of 897.54 g/mol, XLogP of 10.08, 41 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane is sourced from PubChem (CID 59408010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).