S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate

C15H32O2SSi — CID 58534629

IUPACS-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
SMILESCCCCCCCC(=O)SCCC[Si](C)(C)OCC
InChIInChI=1S/C15H32O2SSi/c1-5-7-8-9-10-12-15(16)18-13-11-14-19(3,4)17-6-2/h5-14H2,1-4H3
InChIKeyMMTANLBIKCDAES-UHFFFAOYSA-N
MW304.57 g/mol
LogP5.24
Rot. Bonds12

About S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate

S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate (PubChem CID 58534629) has the molecular formula C15H32O2SSi and a molecular weight of 304.57 g/mol. Its IUPAC name is S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate.

Molecular Properties

Compound NameS-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
PubChem CID58534629
Molecular FormulaC15H32O2SSi
Molecular Weight304.57 g/mol
Exact Mass304.19
IUPAC NameS-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
SMILESCCCCCCCC(=O)SCCC[Si](C)(C)OCC
InChIInChI=1S/C15H32O2SSi/c1-5-7-8-9-10-12-15(16)18-13-11-14-19(3,4)17-6-2/h5-14H2,1-4H3
InChIKeyMMTANLBIKCDAES-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-triethoxysilylpropyl) pentanethioate
CID 86045286
S-[3-[1-(dimethylamino)ethoxy-dimethylsilyl]propyl] octanethioate
CID 88531620
S-butyl nonanethioate
CID 10421399
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-[ethoxy(dimethyl)silyl]propyl] octanethioate?
The IUPAC name of S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate (CID 58534629) is S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate.
What is the SMILES notation for S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate?
The canonical SMILES for S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate is CCCCCCCC(=O)SCCC[Si](C)(C)OCC.
What is the InChIKey of S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate?
The InChIKey is MMTANLBIKCDAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O2SSi/c1-5-7-8-9-10-12-15(16)18-13-11-14-19(3,4)17-6-2/h5-14H2,1-4H3.
What are the key properties of S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate?
S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate has a molecular weight of 304.57 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate is sourced from PubChem (CID 58534629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).