benzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate

C26H38O4SSi — CID 59536996

IUPACbenzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate
SMILESCCC[Si](CCCSC(CC(=O)OCc1ccccc1)c1ccccc1)(OCC)OCC
InChIInChI=1S/C26H38O4SSi/c1-4-19-32(29-5-2,30-6-3)20-13-18-31-25(24-16-11-8-12-17-24)21-26(27)28-22-23-14-9-7-10-15-23/h7-12,14-17,25H,4-6,13,18-22H2,1-3H3
InChIKeyGPUKLLUHXGGFRN-UHFFFAOYSA-N
MW474.74 g/mol
LogP6.91
Rot. Bonds16

About benzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate

benzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate (PubChem CID 59536996) has the molecular formula C26H38O4SSi and a molecular weight of 474.74 g/mol. Its IUPAC name is benzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate
PubChem CID59536996
Molecular FormulaC26H38O4SSi
Molecular Weight474.74 g/mol
Exact Mass474.23
IUPAC Namebenzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate
SMILESCCC[Si](CCCSC(CC(=O)OCc1ccccc1)c1ccccc1)(OCC)OCC
InChIInChI=1S/C26H38O4SSi/c1-4-19-32(29-5-2,30-6-3)20-13-18-31-25(24-16-11-8-12-17-24)21-26(27)28-22-23-14-9-7-10-15-23/h7-12,14-17,25H,4-6,13,18-22H2,1-3H3
InChIKeyGPUKLLUHXGGFRN-UHFFFAOYSA-N
XLogP6.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.74
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 benzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate?
The IUPAC name of benzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate (CID 59536996) is benzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate.
What is the SMILES notation for benzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate?
The canonical SMILES for benzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate is CCC[Si](CCCSC(CC(=O)OCc1ccccc1)c1ccccc1)(OCC)OCC.
What is the InChIKey of benzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate?
The InChIKey is GPUKLLUHXGGFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4SSi/c1-4-19-32(29-5-2,30-6-3)20-13-18-31-25(24-16-11-8-12-17-24)21-26(27)28-22-23-14-9-7-10-15-23/h7-12,14-17,25H,4-6,13,18-22H2,1-3H3.
What are the key properties of benzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate?
benzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate has a molecular weight of 474.74 g/mol, XLogP of 6.91, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[diethoxy(propyl)silyl]propylsulfanyl]-3-phenylpropanoate is sourced from PubChem (CID 59536996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).