S-[2-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate

C21H42O4S2Si — CID 150675573

IUPACS-[2-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate
SMILESCCO[Si](CCCSC(C)(C)C1CCC(C)C(SC(C)=O)C1)(OCC)OCC
InChIInChI=1S/C21H42O4S2Si/c1-8-23-28(24-9-2,25-10-3)15-11-14-26-21(6,7)19-13-12-17(4)20(16-19)27-18(5)22/h17,19-20H,8-16H2,1-7H3
InChIKeyJGUXPIRYWFDQNQ-UHFFFAOYSA-N
MW450.78 g/mol
LogP6.02
Rot. Bonds13

About S-[2-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate

S-[2-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate (PubChem CID 150675573) has the molecular formula C21H42O4S2Si and a molecular weight of 450.78 g/mol. Its IUPAC name is S-[2-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate.

Molecular Properties

Compound NameS-[2-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate
PubChem CID150675573
Molecular FormulaC21H42O4S2Si
Molecular Weight450.78 g/mol
Exact Mass450.23
IUPAC NameS-[2-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate
SMILESCCO[Si](CCCSC(C)(C)C1CCC(C)C(SC(C)=O)C1)(OCC)OCC
InChIInChI=1S/C21H42O4S2Si/c1-8-23-28(24-9-2,25-10-3)15-11-14-26-21(6,7)19-13-12-17(4)20(16-19)27-18(5)22/h17,19-20H,8-16H2,1-7H3
InChIKeyJGUXPIRYWFDQNQ-UHFFFAOYSA-N
XLogP6.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.78
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate?
The IUPAC name of S-[2-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate (CID 150675573) is S-[2-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate.
What is the SMILES notation for S-[2-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate?
The canonical SMILES for S-[2-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate is CCO[Si](CCCSC(C)(C)C1CCC(C)C(SC(C)=O)C1)(OCC)OCC.
What is the InChIKey of S-[2-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate?
The InChIKey is JGUXPIRYWFDQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4S2Si/c1-8-23-28(24-9-2,25-10-3)15-11-14-26-21(6,7)19-13-12-17(4)20(16-19)27-18(5)22/h17,19-20H,8-16H2,1-7H3.
What are the key properties of S-[2-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate?
S-[2-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate has a molecular weight of 450.78 g/mol, XLogP of 6.02, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-methyl-5-[2-(3-triethoxysilylpropylsulfanyl)propan-2-yl]cyclohexyl] ethanethioate is sourced from PubChem (CID 150675573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).