S-(4-triethoxysilylbutyl) tetradecanethioate

C24H50O4SSi — CID 175847842

IUPACS-(4-triethoxysilylbutyl) tetradecanethioate
SMILESCCCCCCCCCCCCCC(=O)SCCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C24H50O4SSi/c1-5-9-10-11-12-13-14-15-16-17-18-21-24(25)29-22-19-20-23-30(26-6-2,27-7-3)28-8-4/h5-23H2,1-4H3
InChIKeyMMUWEFXUBHECBH-UHFFFAOYSA-N
MW462.81 g/mol
LogP7.78
Rot. Bonds23

About S-(4-triethoxysilylbutyl) tetradecanethioate

S-(4-triethoxysilylbutyl) tetradecanethioate (PubChem CID 175847842) has the molecular formula C24H50O4SSi and a molecular weight of 462.81 g/mol. Its IUPAC name is S-(4-triethoxysilylbutyl) tetradecanethioate.

Molecular Properties

Compound NameS-(4-triethoxysilylbutyl) tetradecanethioate
PubChem CID175847842
Molecular FormulaC24H50O4SSi
Molecular Weight462.81 g/mol
Exact Mass462.32
IUPAC NameS-(4-triethoxysilylbutyl) tetradecanethioate
SMILESCCCCCCCCCCCCCC(=O)SCCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C24H50O4SSi/c1-5-9-10-11-12-13-14-15-16-17-18-21-24(25)29-22-19-20-23-30(26-6-2,27-7-3)28-8-4/h5-23H2,1-4H3
InChIKeyMMUWEFXUBHECBH-UHFFFAOYSA-N
XLogP7.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.81
LogP ≤ 57.78
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-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate
CID 175709984
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] hexadecanethioate
CID 175710005
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate
CID 175709992
S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286
S-(4-trimethoxysilylbutyl) hexadecanethioate
CID 175847888
S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
CID 58534629
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-(4-triethoxysilylbutyl) tetradecanethioate?
The IUPAC name of S-(4-triethoxysilylbutyl) tetradecanethioate (CID 175847842) is S-(4-triethoxysilylbutyl) tetradecanethioate.
What is the SMILES notation for S-(4-triethoxysilylbutyl) tetradecanethioate?
The canonical SMILES for S-(4-triethoxysilylbutyl) tetradecanethioate is CCCCCCCCCCCCCC(=O)SCCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of S-(4-triethoxysilylbutyl) tetradecanethioate?
The InChIKey is MMUWEFXUBHECBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O4SSi/c1-5-9-10-11-12-13-14-15-16-17-18-21-24(25)29-22-19-20-23-30(26-6-2,27-7-3)28-8-4/h5-23H2,1-4H3.
What are the key properties of S-(4-triethoxysilylbutyl) tetradecanethioate?
S-(4-triethoxysilylbutyl) tetradecanethioate has a molecular weight of 462.81 g/mol, XLogP of 7.78, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-triethoxysilylbutyl) tetradecanethioate is sourced from PubChem (CID 175847842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).