2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane

C30H68O9S12Si3 — CID 22627789

IUPAC2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane
SMILESCCO[Si](CC)(OCC)OCCS(SSSCCC1CCCCC1)(SSSSC[Si](OCC)(OCC)OCC)SSSSC[Si](OCC)(OCC)OCC
InChIInChI=1S/C30H68O9S12Si3/c1-10-31-52(18-9,32-11-2)39-25-27-51(48-45-40-26-24-30-22-20-19-21-23-30,49-46-43-41-28-53(33-12-3,34-13-4)35-14-5)50-47-44-42-29-54(36-15-6,37-16-7)38-17-8/h30H,10-29H2,1-9H3
InChIKeyFPXSGBFHMHSYJF-UHFFFAOYSA-N
MW1041.93 g/mol
LogP14.12
Rot. Bonds39

About 2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane

2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane (PubChem CID 22627789) has the molecular formula C30H68O9S12Si3 and a molecular weight of 1041.93 g/mol. Its IUPAC name is 2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane.

Molecular Properties

Compound Name2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane
PubChem CID22627789
Molecular FormulaC30H68O9S12Si3
Molecular Weight1041.93 g/mol
Exact Mass1040.08
IUPAC Name2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane
SMILESCCO[Si](CC)(OCC)OCCS(SSSCCC1CCCCC1)(SSSSC[Si](OCC)(OCC)OCC)SSSSC[Si](OCC)(OCC)OCC
InChIInChI=1S/C30H68O9S12Si3/c1-10-31-52(18-9,32-11-2)39-25-27-51(48-45-40-26-24-30-22-20-19-21-23-30,49-46-43-41-28-53(33-12-3,34-13-4)35-14-5)50-47-44-42-29-54(36-15-6,37-16-7)38-17-8/h30H,10-29H2,1-9H3
InChIKeyFPXSGBFHMHSYJF-UHFFFAOYSA-N
XLogP14.12
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.93
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane?
The IUPAC name of 2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane (CID 22627789) is 2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane.
What is the SMILES notation for 2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane?
The canonical SMILES for 2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane is CCO[Si](CC)(OCC)OCCS(SSSCCC1CCCCC1)(SSSSC[Si](OCC)(OCC)OCC)SSSSC[Si](OCC)(OCC)OCC.
What is the InChIKey of 2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane?
The InChIKey is FPXSGBFHMHSYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H68O9S12Si3/c1-10-31-52(18-9,32-11-2)39-25-27-51(48-45-40-26-24-30-22-20-19-21-23-30,49-46-43-41-28-53(33-12-3,34-13-4)35-14-5)50-47-44-42-29-54(36-15-6,37-16-7)38-17-8/h30H,10-29H2,1-9H3.
What are the key properties of 2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane?
2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane has a molecular weight of 1041.93 g/mol, XLogP of 14.12, 39 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane is sourced from PubChem (CID 22627789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).