S-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate

C17H37NO2SSi — CID 88531620

IUPACS-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate
SMILESCCCCCCCC(=O)SCCC[Si](C)(C)OC(C)N(C)C
InChIInChI=1S/C17H37NO2SSi/c1-7-8-9-10-11-13-17(19)21-14-12-15-22(5,6)20-16(2)18(3)4/h16H,7-15H2,1-6H3
InChIKeyVKQRNWIEWIZYPH-UHFFFAOYSA-N
MW347.64 g/mol
LogP5.13
Rot. Bonds13

About S-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate

S-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate (PubChem CID 88531620) has the molecular formula C17H37NO2SSi and a molecular weight of 347.64 g/mol. Its IUPAC name is S-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate.

Molecular Properties

Compound NameS-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate
PubChem CID88531620
Molecular FormulaC17H37NO2SSi
Molecular Weight347.64 g/mol
Exact Mass347.23
IUPAC NameS-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate
SMILESCCCCCCCC(=O)SCCC[Si](C)(C)OC(C)N(C)C
InChIInChI=1S/C17H37NO2SSi/c1-7-8-9-10-11-13-17(19)21-14-12-15-22(5,6)20-16(2)18(3)4/h16H,7-15H2,1-6H3
InChIKeyVKQRNWIEWIZYPH-UHFFFAOYSA-N
XLogP5.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.64
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
CID 58534629
S-butyl nonanethioate
CID 10421399
S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
S-(4-trimethoxysilylbutyl) hexadecanethioate
CID 175847888
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
1-(dimethylamino)ethyl nonanoate
CID 88815154
S-(2-tributoxysilylethyl) heptanethioate
CID 91381484
S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286

Frequently Asked Questions

What is the IUPAC name of S-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate?
The IUPAC name of S-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate (CID 88531620) is S-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate.
What is the SMILES notation for S-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate?
The canonical SMILES for S-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate is CCCCCCCC(=O)SCCC[Si](C)(C)OC(C)N(C)C.
What is the InChIKey of S-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate?
The InChIKey is VKQRNWIEWIZYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37NO2SSi/c1-7-8-9-10-11-13-17(19)21-14-12-15-22(5,6)20-16(2)18(3)4/h16H,7-15H2,1-6H3.
What are the key properties of S-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate?
S-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate has a molecular weight of 347.64 g/mol, XLogP of 5.13, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate is sourced from PubChem (CID 88531620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).