S-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate

C22H42O5S2Si — CID 88876874

IUPACS-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate
SMILESCCO[Si](CCC1CCC(CCSC(C)=O)C(CCSC(C)=O)C1)(OCC)OCC
InChIInChI=1S/C22H42O5S2Si/c1-6-25-30(26-7-2,27-8-3)16-13-20-9-10-21(11-14-28-18(4)23)22(17-20)12-15-29-19(5)24/h20-22H,6-17H2,1-5H3
InChIKeyJXSJIEFZRXGBTE-UHFFFAOYSA-N
MW478.79 g/mol
LogP5.80
Rot. Bonds15

About S-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate

S-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate (PubChem CID 88876874) has the molecular formula C22H42O5S2Si and a molecular weight of 478.79 g/mol. Its IUPAC name is S-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate
PubChem CID88876874
Molecular FormulaC22H42O5S2Si
Molecular Weight478.79 g/mol
Exact Mass478.22
IUPAC NameS-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate
SMILESCCO[Si](CCC1CCC(CCSC(C)=O)C(CCSC(C)=O)C1)(OCC)OCC
InChIInChI=1S/C22H42O5S2Si/c1-6-25-30(26-7-2,27-8-3)16-13-20-9-10-21(11-14-28-18(4)23)22(17-20)12-15-29-19(5)24/h20-22H,6-17H2,1-5H3
InChIKeyJXSJIEFZRXGBTE-UHFFFAOYSA-N
XLogP5.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[5-Butyl-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl-triethoxysilane
CID 59259627
6-[4-Butyl-2-[2-[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-(3-triethoxysilylpropyl)-lambda4-sulfanyl]ethyl]cyclohexyl]hexyl-triethoxysilane
CID 59259628
Triethoxy-[3-[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-[2-[2-[2-[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-(3-triethoxysilylpropyl)-lambda4-sulfanyl]ethyl]-4-(2-triethoxysilylethyl)cyclohexyl]ethyl]-lambda4-sulfanyl]propyl]silane
CID 59408008
Triethoxy-[3-[2-[5-(2-triethoxysilylethyl)-2-(6-triethoxysilylhexyl)cyclohexyl]ethylsulfinothioyl]propyl]silane
CID 59408009
S-[2-[2-(2-propanoylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] propanethioate
CID 59431332
Triethoxy-[3-[2-[4-(2-triethoxysilylethyl)-2-[2-(3-triethoxysilylpropylsulfinothioyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane
CID 59757195
Triethoxy-[3-[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethyl]-lambda4-sulfanyl]propyl]silane
CID 59757197
Triethoxy-[3-[2-[2-(6-triethoxysilylhexyl)-5-[2-(3-triethoxysilylpropylsulfanyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane
CID 59757198
3-[2-[4-Butyl-2-[2-[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-(3-triethoxysilylpropyl)-lambda4-sulfanyl]ethyl]cyclohexyl]ethyl-[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-lambda4-sulfanyl]propyl-triethoxysilane
CID 59757199
Triethoxy-[3-[4-[4-(2-triethoxysilylethyl)-2-[4-(3-triethoxysilylpropylsulfanyl)butyl]cyclohexyl]butylsulfanyl]propyl]silane
CID 67244787
Triethoxy-[3-[2-[4-propyl-2-[2-(3-triethoxysilylpropylsulfinothioyl)ethyl]cyclohexyl]ethylsulfinothioyl]propyl]silane
CID 70660531
Triethoxy-[3-[2-[4-propyl-2-[2-[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-(3-triethoxysilylpropyl)-lambda4-sulfanyl]ethyl]cyclohexyl]ethyl-[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-lambda4-sulfanyl]propyl]silane
CID 70660533

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate (CID 88876874) is S-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate is CCO[Si](CCC1CCC(CCSC(C)=O)C(CCSC(C)=O)C1)(OCC)OCC.
What is the InChIKey of S-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate?
The InChIKey is JXSJIEFZRXGBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5S2Si/c1-6-25-30(26-7-2,27-8-3)16-13-20-9-10-21(11-14-28-18(4)23)22(17-20)12-15-29-19(5)24/h20-22H,6-17H2,1-5H3.
What are the key properties of S-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate?
S-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate has a molecular weight of 478.79 g/mol, XLogP of 5.80, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate is sourced from PubChem (CID 88876874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).