diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate

C23H38O7SSi — CID 59305888

IUPACdiethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(SCCC[Si](OCC)(OCC)OCC)c1ccccc1
InChIInChI=1S/C23H38O7SSi/c1-6-26-22(24)20(23(25)27-7-2)21(19-15-12-11-13-16-19)31-17-14-18-32(28-8-3,29-9-4)30-10-5/h11-13,15-16,20-21H,6-10,14,17-18H2,1-5H3
InChIKeyFJBWBTDSQXUFOC-UHFFFAOYSA-N
MW486.70 g/mol
LogP4.64
Rot. Bonds17

About diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate

diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate (PubChem CID 59305888) has the molecular formula C23H38O7SSi and a molecular weight of 486.70 g/mol. Its IUPAC name is diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate
PubChem CID59305888
Molecular FormulaC23H38O7SSi
Molecular Weight486.70 g/mol
Exact Mass486.21
IUPAC Namediethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(SCCC[Si](OCC)(OCC)OCC)c1ccccc1
InChIInChI=1S/C23H38O7SSi/c1-6-26-22(24)20(23(25)27-7-2)21(19-15-12-11-13-16-19)31-17-14-18-32(28-8-3,29-9-4)30-10-5/h11-13,15-16,20-21H,6-10,14,17-18H2,1-5H3
InChIKeyFJBWBTDSQXUFOC-UHFFFAOYSA-N
XLogP4.64
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.70
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-phenyl-3-propylsulfanylpropanoate
CID 132543958
(4-methoxyphenyl)methyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59536968
2-(3-triethoxysilylpropylsulfanyl)hexanoic acid
CID 88876856
2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid
CID 87960766
ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate
CID 132543955
diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate
CID 88777989
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286
3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate
CID 91997824
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate
CID 153389530
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate (CID 59305888) is diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(SCCC[Si](OCC)(OCC)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate?
The InChIKey is FJBWBTDSQXUFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O7SSi/c1-6-26-22(24)20(23(25)27-7-2)21(19-15-12-11-13-16-19)31-17-14-18-32(28-8-3,29-9-4)30-10-5/h11-13,15-16,20-21H,6-10,14,17-18H2,1-5H3.
What are the key properties of diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate?
diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate has a molecular weight of 486.70 g/mol, XLogP of 4.64, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate is sourced from PubChem (CID 59305888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).