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

C22H42O4S2Si — CID 123225307

IUPACS-[2-[2-(2-acetylsulfanylethyl)-4-(2-dipropoxysilylethyl)cyclohexyl]ethyl] ethanethioate
SMILESCCCO[SiH](CCC1CCC(CCSC(C)=O)C(CCSC(C)=O)C1)OCCC
InChIInChI=1S/C22H42O4S2Si/c1-5-12-25-29(26-13-6-2)16-11-20-7-8-21(9-14-27-18(3)23)22(17-20)10-15-28-19(4)24/h20-22,29H,5-17H2,1-4H3
InChIKeyPYNLKICTWQCGKN-UHFFFAOYSA-N
MW462.79 g/mol
LogP5.82
Rot. Bonds15

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

S-[2-[2-(2-acetylsulfanylethyl)-4-(2-dipropoxysilylethyl)cyclohexyl]ethyl] ethanethioate (PubChem CID 123225307) has the molecular formula C22H42O4S2Si and a molecular weight of 462.79 g/mol. Its IUPAC name is S-[2-[2-(2-acetylsulfanylethyl)-4-(2-dipropoxysilylethyl)cyclohexyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-(2-acetylsulfanylethyl)-4-(2-dipropoxysilylethyl)cyclohexyl]ethyl] ethanethioate
PubChem CID123225307
Molecular FormulaC22H42O4S2Si
Molecular Weight462.79 g/mol
Exact Mass462.23
IUPAC NameS-[2-[2-(2-acetylsulfanylethyl)-4-(2-dipropoxysilylethyl)cyclohexyl]ethyl] ethanethioate
SMILESCCCO[SiH](CCC1CCC(CCSC(C)=O)C(CCSC(C)=O)C1)OCCC
InChIInChI=1S/C22H42O4S2Si/c1-5-12-25-29(26-13-6-2)16-11-20-7-8-21(9-14-27-18(3)23)22(17-20)10-15-28-19(4)24/h20-22,29H,5-17H2,1-4H3
InChIKeyPYNLKICTWQCGKN-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate
CID 88876874
propyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79524646
triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane
CID 87112069
4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate
CID 156758333
triethoxy-[3-[2-[4-(2-triethoxysilylethyl)-2-[2-(3-triethoxysilylpropylpentasulfanyl)ethyl]cyclohexyl]ethylpentasulfanyl]propyl]silane
CID 87112047
triethoxy-[3-[2-[5-(2-triethoxysilylethyl)-2-[2-[2-[4-(2-triethoxysilylethyl)-2-[2-(3-triethoxysilylpropyltetrasulfanyl)ethyl]cyclohexyl]ethyltrisulfanyl]ethyl]cyclohexyl]ethyltetrasulfanyl]propyl]silane
CID 87139969
2-[3,4-bis(2-aminoethyl)cyclohexyl]ethanamine
CID 54261577
1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane
CID 163445574
[2-(2-methylbutylsulfonyl)-4-propylcyclohexyl]methanamine
CID 107767179
(4-propyl-2-propylsulfanylcyclohexyl)methanamine
CID 43530082
3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid
CID 175134622
2-(aminomethyl)-5-propylcyclohexan-1-amine
CID 62070306

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-acetylsulfanylethyl)-4-(2-dipropoxysilylethyl)cyclohexyl]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-(2-acetylsulfanylethyl)-4-(2-dipropoxysilylethyl)cyclohexyl]ethyl] ethanethioate (CID 123225307) is S-[2-[2-(2-acetylsulfanylethyl)-4-(2-dipropoxysilylethyl)cyclohexyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-(2-acetylsulfanylethyl)-4-(2-dipropoxysilylethyl)cyclohexyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-(2-acetylsulfanylethyl)-4-(2-dipropoxysilylethyl)cyclohexyl]ethyl] ethanethioate is CCCO[SiH](CCC1CCC(CCSC(C)=O)C(CCSC(C)=O)C1)OCCC.
What is the InChIKey of S-[2-[2-(2-acetylsulfanylethyl)-4-(2-dipropoxysilylethyl)cyclohexyl]ethyl] ethanethioate?
The InChIKey is PYNLKICTWQCGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4S2Si/c1-5-12-25-29(26-13-6-2)16-11-20-7-8-21(9-14-27-18(3)23)22(17-20)10-15-28-19(4)24/h20-22,29H,5-17H2,1-4H3.
What are the key properties of S-[2-[2-(2-acetylsulfanylethyl)-4-(2-dipropoxysilylethyl)cyclohexyl]ethyl] ethanethioate?
S-[2-[2-(2-acetylsulfanylethyl)-4-(2-dipropoxysilylethyl)cyclohexyl]ethyl] ethanethioate has a molecular weight of 462.79 g/mol, XLogP of 5.82, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-acetylsulfanylethyl)-4-(2-dipropoxysilylethyl)cyclohexyl]ethyl] ethanethioate is sourced from PubChem (CID 123225307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).