S-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate

C20H42O4SSi — CID 158190587

IUPACS-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate
SMILESCCCCCCCC(=O)SCCCC(C)O[Si](CCC)(OCC)OCC
InChIInChI=1S/C20H42O4SSi/c1-6-10-11-12-13-16-20(21)25-17-14-15-19(5)24-26(18-7-2,22-8-3)23-9-4/h19H,6-18H2,1-5H3
InChIKeyFZRXMEFKAZVGTL-UHFFFAOYSA-N
MW406.71 g/mol
LogP6.21
Rot. Bonds18

About S-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate

S-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate (PubChem CID 158190587) has the molecular formula C20H42O4SSi and a molecular weight of 406.71 g/mol. Its IUPAC name is S-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate.

Molecular Properties

Compound NameS-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate
PubChem CID158190587
Molecular FormulaC20H42O4SSi
Molecular Weight406.71 g/mol
Exact Mass406.26
IUPAC NameS-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate
SMILESCCCCCCCC(=O)SCCCC(C)O[Si](CCC)(OCC)OCC
InChIInChI=1S/C20H42O4SSi/c1-6-10-11-12-13-16-20(21)25-17-14-15-19(5)24-26(18-7-2,22-8-3)23-9-4/h19H,6-18H2,1-5H3
InChIKeyFZRXMEFKAZVGTL-UHFFFAOYSA-N
XLogP6.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.71
LogP ≤ 56.21
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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Frequently Asked Questions

What is the IUPAC name of S-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate?
The IUPAC name of S-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate (CID 158190587) is S-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate.
What is the SMILES notation for S-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate?
The canonical SMILES for S-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate is CCCCCCCC(=O)SCCCC(C)O[Si](CCC)(OCC)OCC.
What is the InChIKey of S-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate?
The InChIKey is FZRXMEFKAZVGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O4SSi/c1-6-10-11-12-13-16-20(21)25-17-14-15-19(5)24-26(18-7-2,22-8-3)23-9-4/h19H,6-18H2,1-5H3.
What are the key properties of S-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate?
S-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate has a molecular weight of 406.71 g/mol, XLogP of 6.21, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[diethoxy(propyl)silyl]oxypentyl] octanethioate is sourced from PubChem (CID 158190587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).