bis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane

C28H64O6S4Si3 — CID 159584863

IUPACbis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane
SMILESCCCCSCC[Si](CCSCCCC)(CCSCCC[Si](OC)(OC)OC)CCSCCC[Si](OC)(OC)OC
InChIInChI=1S/C28H64O6S4Si3/c1-9-11-15-35-19-25-39(26-20-36-16-12-10-2,27-21-37-17-13-23-40(29-3,30-4)31-5)28-22-38-18-14-24-41(32-6,33-7)34-8/h9-28H2,1-8H3
InChIKeyQMUBNXHHKOOJEL-UHFFFAOYSA-N
MW709.34 g/mol
LogP8.50
Rot. Bonds32

About bis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane

bis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane (PubChem CID 159584863) has the molecular formula C28H64O6S4Si3 and a molecular weight of 709.34 g/mol. Its IUPAC name is bis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane.

Molecular Properties

Compound Namebis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane
PubChem CID159584863
Molecular FormulaC28H64O6S4Si3
Molecular Weight709.34 g/mol
Exact Mass708.29
IUPAC Namebis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane
SMILESCCCCSCC[Si](CCSCCCC)(CCSCCC[Si](OC)(OC)OC)CCSCCC[Si](OC)(OC)OC
InChIInChI=1S/C28H64O6S4Si3/c1-9-11-15-35-19-25-39(26-20-36-16-12-10-2,27-21-37-17-13-23-40(29-3,30-4)31-5)28-22-38-18-14-24-41(32-6,33-7)34-8/h9-28H2,1-8H3
InChIKeyQMUBNXHHKOOJEL-UHFFFAOYSA-N
XLogP8.50
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.34
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-hexylsulfanylethyl(trimethoxy)silane
CID 159878767
3-(butyldisulfanyl)propyl-trimethoxysilane
CID 14765024
3-(11-bromoundecylsulfanyl)propyl-trimethoxysilane
CID 102318715
3-(2-trimethoxysilylethylsulfanyl)propane-1-thiol
CID 86093563
triethoxy(3-undecylsulfanylpropyl)silane
CID 173288680
hexane;bis(hexyl(trimethoxy)silane)
CID 175053771
trimethoxy(pentacontyl)silane
CID 87930715
azane;trimethoxy(pentyl)silane
CID 19608931
hexacosyl(trimethoxy)silane
CID 150262252
dodecyl(trimethoxy)silane;octane
CID 174570785
decyl(trimethoxy)silane;hexyl(trimethoxy)silane
CID 22665206
1-butylsulfanylbutane;hydroiodide
CID 160789075

Frequently Asked Questions

What is the IUPAC name of bis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane?
The IUPAC name of bis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane (CID 159584863) is bis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane.
What is the SMILES notation for bis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane?
The canonical SMILES for bis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane is CCCCSCC[Si](CCSCCCC)(CCSCCC[Si](OC)(OC)OC)CCSCCC[Si](OC)(OC)OC.
What is the InChIKey of bis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane?
The InChIKey is QMUBNXHHKOOJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H64O6S4Si3/c1-9-11-15-35-19-25-39(26-20-36-16-12-10-2,27-21-37-17-13-23-40(29-3,30-4)31-5)28-22-38-18-14-24-41(32-6,33-7)34-8/h9-28H2,1-8H3.
What are the key properties of bis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane?
bis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane has a molecular weight of 709.34 g/mol, XLogP of 8.50, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylsulfanylethyl)-bis[2-(3-trimethoxysilylpropylsulfanyl)ethyl]silane is sourced from PubChem (CID 159584863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).