S-(3-triethoxysilylpropyl) tetradecanethioate

C23H48O4SSi — CID 22026178

IUPACS-(3-triethoxysilylpropyl) tetradecanethioate
SMILESCCCCCCCCCCCCCC(=O)SCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C23H48O4SSi/c1-5-9-10-11-12-13-14-15-16-17-18-20-23(24)28-21-19-22-29(25-6-2,26-7-3)27-8-4/h5-22H2,1-4H3
InChIKeyXZFAAIGSUHQMAK-UHFFFAOYSA-N
MW448.79 g/mol
LogP7.39
Rot. Bonds22

About S-(3-triethoxysilylpropyl) tetradecanethioate

S-(3-triethoxysilylpropyl) tetradecanethioate (PubChem CID 22026178) has the molecular formula C23H48O4SSi and a molecular weight of 448.79 g/mol. Its IUPAC name is S-(3-triethoxysilylpropyl) tetradecanethioate.

Molecular Properties

Compound NameS-(3-triethoxysilylpropyl) tetradecanethioate
PubChem CID22026178
Molecular FormulaC23H48O4SSi
Molecular Weight448.79 g/mol
Exact Mass448.30
IUPAC NameS-(3-triethoxysilylpropyl) tetradecanethioate
SMILESCCCCCCCCCCCCCC(=O)SCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C23H48O4SSi/c1-5-9-10-11-12-13-14-15-16-17-18-20-23(24)28-21-19-22-29(25-6-2,26-7-3)27-8-4/h5-22H2,1-4H3
InChIKeyXZFAAIGSUHQMAK-UHFFFAOYSA-N
XLogP7.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.79
LogP ≤ 57.39
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(5-triethoxysilylpentyl) icosanethioate
CID 175847845
S-(4-triethoxysilylbutyl) tetradecanethioate
CID 175847842
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate
CID 175709992
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] hexadecanethioate
CID 175710005
S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate
CID 175709984
S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286
S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
CID 58534629
S-(4-trimethoxysilylbutyl) hexadecanethioate
CID 175847888
S-(triethoxysilylmethyl) hexadecanethioate
CID 175847897
S-(2-tributoxysilylethyl) heptanethioate
CID 91381484
S-octanoyl octanethioate;triethoxy(propyl)silane
CID 175133378
S-butyl nonanethioate
CID 10421399

Frequently Asked Questions

What is the IUPAC name of S-(3-triethoxysilylpropyl) tetradecanethioate?
The IUPAC name of S-(3-triethoxysilylpropyl) tetradecanethioate (CID 22026178) is S-(3-triethoxysilylpropyl) tetradecanethioate.
What is the SMILES notation for S-(3-triethoxysilylpropyl) tetradecanethioate?
The canonical SMILES for S-(3-triethoxysilylpropyl) tetradecanethioate is CCCCCCCCCCCCCC(=O)SCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of S-(3-triethoxysilylpropyl) tetradecanethioate?
The InChIKey is XZFAAIGSUHQMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O4SSi/c1-5-9-10-11-12-13-14-15-16-17-18-20-23(24)28-21-19-22-29(25-6-2,26-7-3)27-8-4/h5-22H2,1-4H3.
What are the key properties of S-(3-triethoxysilylpropyl) tetradecanethioate?
S-(3-triethoxysilylpropyl) tetradecanethioate has a molecular weight of 448.79 g/mol, XLogP of 7.39, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-triethoxysilylpropyl) tetradecanethioate is sourced from PubChem (CID 22026178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).