ethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate

C20H34O5SSi — CID 59305898

IUPACethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCOC(=O)CC(SCCC[Si](OCC)(OCC)OCC)c1ccccc1
InChIInChI=1S/C20H34O5SSi/c1-5-22-20(21)17-19(18-13-10-9-11-14-18)26-15-12-16-27(23-6-2,24-7-3)25-8-4/h9-11,13-14,19H,5-8,12,15-17H2,1-4H3
InChIKeyMQLWIUNSOZKGGY-UHFFFAOYSA-N
MW414.64 g/mol
LogP4.85
Rot. Bonds15

About ethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate

ethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate (PubChem CID 59305898) has the molecular formula C20H34O5SSi and a molecular weight of 414.64 g/mol. Its IUPAC name is ethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
PubChem CID59305898
Molecular FormulaC20H34O5SSi
Molecular Weight414.64 g/mol
Exact Mass414.19
IUPAC Nameethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCOC(=O)CC(SCCC[Si](OCC)(OCC)OCC)c1ccccc1
InChIInChI=1S/C20H34O5SSi/c1-5-22-20(21)17-19(18-13-10-9-11-14-18)26-15-12-16-27(23-6-2,24-7-3)25-8-4/h9-11,13-14,19H,5-8,12,15-17H2,1-4H3
InChIKeyMQLWIUNSOZKGGY-UHFFFAOYSA-N
XLogP4.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 54.85
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate?
The IUPAC name of ethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate (CID 59305898) is ethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate.
What is the SMILES notation for ethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate?
The canonical SMILES for ethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate is CCOC(=O)CC(SCCC[Si](OCC)(OCC)OCC)c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate?
The InChIKey is MQLWIUNSOZKGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5SSi/c1-5-22-20(21)17-19(18-13-10-9-11-14-18)26-15-12-16-27(23-6-2,24-7-3)25-8-4/h9-11,13-14,19H,5-8,12,15-17H2,1-4H3.
What are the key properties of ethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate?
ethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate has a molecular weight of 414.64 g/mol, XLogP of 4.85, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate is sourced from PubChem (CID 59305898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).