ethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium

C34H76O9S12Si3+2 — CID 172863132

IUPACethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium
SMILESCCO[Si](CCSSSSC(C)(C(SS[S+](SCC)[Si](OCC)(OCC)OCC)SS[S+](SCC)[Si](OCC)(OCC)OCC)C1(C)CCCCC1)(OCC)OCC
InChIInChI=1S/C34H76O9S12Si3/c1-14-35-56(36-15-2,37-16-3)31-30-44-50-51-49-34(13,33(12)28-26-25-27-29-33)32(47-52-54(45-23-10)57(38-17-4,39-18-5)40-19-6)48-53-55(46-24-11)58(41-20-7,42-21-8)43-22-9/h32H,14-31H2,1-13H3/q+2
InChIKeyZPXBBSYIUVXQFJ-UHFFFAOYSA-N
MW1098.03 g/mol
LogP14.02
Rot. Bonds39

About ethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium

ethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium (PubChem CID 172863132) has the molecular formula C34H76O9S12Si3+2 and a molecular weight of 1098.03 g/mol. Its IUPAC name is ethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium.

Molecular Properties

Compound Nameethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium
PubChem CID172863132
Molecular FormulaC34H76O9S12Si3+2
Molecular Weight1098.03 g/mol
Exact Mass1096.14
IUPAC Nameethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium
SMILESCCO[Si](CCSSSSC(C)(C(SS[S+](SCC)[Si](OCC)(OCC)OCC)SS[S+](SCC)[Si](OCC)(OCC)OCC)C1(C)CCCCC1)(OCC)OCC
InChIInChI=1S/C34H76O9S12Si3/c1-14-35-56(36-15-2,37-16-3)31-30-44-50-51-49-34(13,33(12)28-26-25-27-29-33)32(47-52-54(45-23-10)57(38-17-4,39-18-5)40-19-6)48-53-55(46-24-11)58(41-20-7,42-21-8)43-22-9/h32H,14-31H2,1-13H3/q+2
InChIKeyZPXBBSYIUVXQFJ-UHFFFAOYSA-N
XLogP14.02
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds39
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.03
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium?
The IUPAC name of ethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium (CID 172863132) is ethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium.
What is the SMILES notation for ethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium?
The canonical SMILES for ethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium is CCO[Si](CCSSSSC(C)(C(SS[S+](SCC)[Si](OCC)(OCC)OCC)SS[S+](SCC)[Si](OCC)(OCC)OCC)C1(C)CCCCC1)(OCC)OCC.
What is the InChIKey of ethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium?
The InChIKey is ZPXBBSYIUVXQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H76O9S12Si3/c1-14-35-56(36-15-2,37-16-3)31-30-44-50-51-49-34(13,33(12)28-26-25-27-29-33)32(47-52-54(45-23-10)57(38-17-4,39-18-5)40-19-6)48-53-55(46-24-11)58(41-20-7,42-21-8)43-22-9/h32H,14-31H2,1-13H3/q+2.
What are the key properties of ethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium?
ethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium has a molecular weight of 1098.03 g/mol, XLogP of 14.02, 39 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium is sourced from PubChem (CID 172863132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).