ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate

C15H32O5SSi — CID 59305885

IUPACethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate
SMILESCCOC(=O)CCCSCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C15H32O5SSi/c1-5-17-15(16)11-9-12-21-13-10-14-22(18-6-2,19-7-3)20-8-4/h5-14H2,1-4H3
InChIKeyYYDLGQMALZFTMD-UHFFFAOYSA-N
MW352.57 g/mol
LogP3.50
Rot. Bonds15

About ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate

ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate (PubChem CID 59305885) has the molecular formula C15H32O5SSi and a molecular weight of 352.57 g/mol. Its IUPAC name is ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate
PubChem CID59305885
Molecular FormulaC15H32O5SSi
Molecular Weight352.57 g/mol
Exact Mass352.17
IUPAC Nameethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate
SMILESCCOC(=O)CCCSCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C15H32O5SSi/c1-5-17-15(16)11-9-12-21-13-10-14-22(18-6-2,19-7-3)20-8-4/h5-14H2,1-4H3
InChIKeyYYDLGQMALZFTMD-UHFFFAOYSA-N
XLogP3.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 53.50
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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Related Compounds

S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate
CID 175709992
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] hexadecanethioate
CID 175710005
S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate
CID 175709984
ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate
CID 118267091
triethoxy(3-undecylsulfanylpropyl)silane
CID 173288680
11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate
CID 123688738
2,3-dihydroxypropyl 5-triethoxysilylpentanoate
CID 58321069
S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286
ethyl 8-(2-ethoxyethylsulfanyl)octanoate
CID 15020144
4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59305878
diethyl hexanedioate
CID 160747628
dimethyl-[3-[3-(3-triethoxysilylpropylsulfanyl)propanoylamino]propyl]azanium
CID 143434250

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate?
The IUPAC name of ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate (CID 59305885) is ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate.
What is the SMILES notation for ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate?
The canonical SMILES for ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate is CCOC(=O)CCCSCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate?
The InChIKey is YYDLGQMALZFTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O5SSi/c1-5-17-15(16)11-9-12-21-13-10-14-22(18-6-2,19-7-3)20-8-4/h5-14H2,1-4H3.
What are the key properties of ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate?
ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate has a molecular weight of 352.57 g/mol, XLogP of 3.50, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate is sourced from PubChem (CID 59305885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).