S-(3-triethoxysilylpropyl) pentanethioate

C14H30O4SSi — CID 86045286

IUPACS-(3-triethoxysilylpropyl) pentanethioate
SMILESCCCCC(=O)SCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C14H30O4SSi/c1-5-9-11-14(15)19-12-10-13-20(16-6-2,17-7-3)18-8-4/h5-13H2,1-4H3
InChIKeyOFHFVLCHFSWLIC-UHFFFAOYSA-N
MW322.54 g/mol
LogP3.87
Rot. Bonds13

About S-(3-triethoxysilylpropyl) pentanethioate

S-(3-triethoxysilylpropyl) pentanethioate (PubChem CID 86045286) has the molecular formula C14H30O4SSi and a molecular weight of 322.54 g/mol. Its IUPAC name is S-(3-triethoxysilylpropyl) pentanethioate.

Molecular Properties

Compound NameS-(3-triethoxysilylpropyl) pentanethioate
PubChem CID86045286
Molecular FormulaC14H30O4SSi
Molecular Weight322.54 g/mol
Exact Mass322.16
IUPAC NameS-(3-triethoxysilylpropyl) pentanethioate
SMILESCCCCC(=O)SCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C14H30O4SSi/c1-5-9-11-14(15)19-12-10-13-20(16-6-2,17-7-3)18-8-4/h5-13H2,1-4H3
InChIKeyOFHFVLCHFSWLIC-UHFFFAOYSA-N
XLogP3.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.87
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-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
S-(5-triethoxysilylpentyl) icosanethioate
CID 175847845
S-(4-triethoxysilylbutyl) tetradecanethioate
CID 175847842
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] hexadecanethioate
CID 175710005
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate
CID 175709992
S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate
CID 175709984
S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
CID 58534629
S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate
CID 59620759
S-(3-trimethoxysilylpropyl) butanethioate
CID 86045035
S-(4-trimethoxysilylbutyl) hexadecanethioate
CID 175847888
S-(triethoxysilylmethyl) hexadecanethioate
CID 175847897
S-(2-tributoxysilylethyl) heptanethioate
CID 91381484

Frequently Asked Questions

What is the IUPAC name of S-(3-triethoxysilylpropyl) pentanethioate?
The IUPAC name of S-(3-triethoxysilylpropyl) pentanethioate (CID 86045286) is S-(3-triethoxysilylpropyl) pentanethioate.
What is the SMILES notation for S-(3-triethoxysilylpropyl) pentanethioate?
The canonical SMILES for S-(3-triethoxysilylpropyl) pentanethioate is CCCCC(=O)SCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of S-(3-triethoxysilylpropyl) pentanethioate?
The InChIKey is OFHFVLCHFSWLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4SSi/c1-5-9-11-14(15)19-12-10-13-20(16-6-2,17-7-3)18-8-4/h5-13H2,1-4H3.
What are the key properties of S-(3-triethoxysilylpropyl) pentanethioate?
S-(3-triethoxysilylpropyl) pentanethioate has a molecular weight of 322.54 g/mol, XLogP of 3.87, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-triethoxysilylpropyl) pentanethioate is sourced from PubChem (CID 86045286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).