triethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane

C40H86O9S3Si3 — CID 59757198

IUPACtriethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane
SMILESCCO[Si](CCCCCCC1CCC(CCSCCC[Si](OCC)(OCC)OCC)CC1CCS(=S)CCC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C40H86O9S3Si3/c1-10-41-53(42-11-2,43-12-3)34-22-20-19-21-25-39-27-26-38(28-31-51-30-23-35-54(44-13-4,45-14-5)46-15-6)37-40(39)29-33-52(50)32-24-36-55(47-16-7,48-17-8)49-18-9/h38-40H,10-37H2,1-9H3
InChIKeyAVUFHXLANVIYBY-UHFFFAOYSA-N
MW891.58 g/mol
LogP10.49
Rot. Bonds39

About triethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane

triethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane (PubChem CID 59757198) has the molecular formula C40H86O9S3Si3 and a molecular weight of 891.58 g/mol. Its IUPAC name is triethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane.

Molecular Properties

Compound Nametriethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane
PubChem CID59757198
Molecular FormulaC40H86O9S3Si3
Molecular Weight891.58 g/mol
Exact Mass890.47
IUPAC Nametriethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane
SMILESCCO[Si](CCCCCCC1CCC(CCSCCC[Si](OCC)(OCC)OCC)CC1CCS(=S)CCC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C40H86O9S3Si3/c1-10-41-53(42-11-2,43-12-3)34-22-20-19-21-25-39-27-26-38(28-31-51-30-23-35-54(44-13-4,45-14-5)46-15-6)37-40(39)29-33-52(50)32-24-36-55(47-16-7,48-17-8)49-18-9/h38-40H,10-37H2,1-9H3
InChIKeyAVUFHXLANVIYBY-UHFFFAOYSA-N
XLogP10.49
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.58
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane?
The IUPAC name of triethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane (CID 59757198) is triethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane.
What is the SMILES notation for triethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane?
The canonical SMILES for triethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane is CCO[Si](CCCCCCC1CCC(CCSCCC[Si](OCC)(OCC)OCC)CC1CCS(=S)CCC[Si](OCC)(OCC)OCC)(OCC)OCC.
What is the InChIKey of triethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane?
The InChIKey is AVUFHXLANVIYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H86O9S3Si3/c1-10-41-53(42-11-2,43-12-3)34-22-20-19-21-25-39-27-26-38(28-31-51-30-23-35-54(44-13-4,45-14-5)46-15-6)37-40(39)29-33-52(50)32-24-36-55(47-16-7,48-17-8)49-18-9/h38-40H,10-37H2,1-9H3.
What are the key properties of triethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane?
triethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane has a molecular weight of 891.58 g/mol, XLogP of 10.49, 39 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane is sourced from PubChem (CID 59757198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).