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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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).