ethyl 5-sulfanyl-2-triethoxysilylpentanoate

C13H28O5SSi — CID 174845024

IUPACethyl 5-sulfanyl-2-triethoxysilylpentanoate
SMILESCCOC(=O)C(CCCS)[Si](OCC)(OCC)OCC
InChIInChI=1S/C13H28O5SSi/c1-5-15-13(14)12(10-9-11-19)20(16-6-2,17-7-3)18-8-4/h12,19H,5-11H2,1-4H3
InChIKeyJSKIDGDBQDIMOT-UHFFFAOYSA-N
MW324.52 g/mol
LogP2.68
Rot. Bonds12

About ethyl 5-sulfanyl-2-triethoxysilylpentanoate

ethyl 5-sulfanyl-2-triethoxysilylpentanoate (PubChem CID 174845024) has the molecular formula C13H28O5SSi and a molecular weight of 324.52 g/mol. Its IUPAC name is ethyl 5-sulfanyl-2-triethoxysilylpentanoate.

Molecular Properties

Compound Nameethyl 5-sulfanyl-2-triethoxysilylpentanoate
PubChem CID174845024
Molecular FormulaC13H28O5SSi
Molecular Weight324.52 g/mol
Exact Mass324.14
IUPAC Nameethyl 5-sulfanyl-2-triethoxysilylpentanoate
SMILESCCOC(=O)C(CCCS)[Si](OCC)(OCC)OCC
InChIInChI=1S/C13H28O5SSi/c1-5-15-13(14)12(10-9-11-19)20(16-6-2,17-7-3)18-8-4/h12,19H,5-11H2,1-4H3
InChIKeyJSKIDGDBQDIMOT-UHFFFAOYSA-N
XLogP2.68
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-trimethoxysilylhexanoate
CID 141147358
2-(3,5-dimethoxyphenyl)propan-2-yl 4-sulfanyl-2-triethoxysilylbutanoate
CID 87574997
3,3-bis(triethoxysilyl)propane-1-thiol
CID 91095961
7,9-bis[diethoxy(ethyl)silyl]pentadecan-8-one
CID 87593778
ethyl 3-sulfanylpropanoate
CID 21625
octyl 2-triethoxysilylpropanoate
CID 141314652
6-sulfanyl-3-tripropoxysilylhexan-1-ol
CID 123809928
ethyl 2,2-bis(sulfanyl)acetate
CID 21446775
ethyl 2-(2-methylpropylamino)pentanoate
CID 61001695
4-triethoxysilylhex-1-en-3-one
CID 87180757
ethyl N-propyl-N-triethoxysilylcarbamate
CID 54468213
3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one
CID 174868826

Frequently Asked Questions

What is the IUPAC name of ethyl 5-sulfanyl-2-triethoxysilylpentanoate?
The IUPAC name of ethyl 5-sulfanyl-2-triethoxysilylpentanoate (CID 174845024) is ethyl 5-sulfanyl-2-triethoxysilylpentanoate.
What is the SMILES notation for ethyl 5-sulfanyl-2-triethoxysilylpentanoate?
The canonical SMILES for ethyl 5-sulfanyl-2-triethoxysilylpentanoate is CCOC(=O)C(CCCS)[Si](OCC)(OCC)OCC.
What is the InChIKey of ethyl 5-sulfanyl-2-triethoxysilylpentanoate?
The InChIKey is JSKIDGDBQDIMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O5SSi/c1-5-15-13(14)12(10-9-11-19)20(16-6-2,17-7-3)18-8-4/h12,19H,5-11H2,1-4H3.
What are the key properties of ethyl 5-sulfanyl-2-triethoxysilylpentanoate?
ethyl 5-sulfanyl-2-triethoxysilylpentanoate has a molecular weight of 324.52 g/mol, XLogP of 2.68, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-sulfanyl-2-triethoxysilylpentanoate is sourced from PubChem (CID 174845024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).