S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate

C30H61NO4SSi — CID 151710059

IUPACS-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
SMILESCCCCCCCCCCCCCC1CCO[Si](CCCSC(=O)CCCCCCC)(OCC)ONC1
InChIInChI=1S/C30H61NO4SSi/c1-4-7-9-11-12-13-14-15-16-18-19-22-29-24-25-34-37(33-6-3,35-31-28-29)27-21-26-36-30(32)23-20-17-10-8-5-2/h29,31H,4-28H2,1-3H3
InChIKeyRGJFYIGJYAIAIQ-UHFFFAOYSA-N
MW559.97 g/mol
LogP9.23
Rot. Bonds24

About S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate

S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate (PubChem CID 151710059) has the molecular formula C30H61NO4SSi and a molecular weight of 559.97 g/mol. Its IUPAC name is S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate.

Molecular Properties

Compound NameS-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
PubChem CID151710059
Molecular FormulaC30H61NO4SSi
Molecular Weight559.97 g/mol
Exact Mass559.41
IUPAC NameS-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
SMILESCCCCCCCCCCCCCC1CCO[Si](CCCSC(=O)CCCCCCC)(OCC)ONC1
InChIInChI=1S/C30H61NO4SSi/c1-4-7-9-11-12-13-14-15-16-18-19-22-29-24-25-34-37(33-6-3,35-31-28-29)27-21-26-36-30(32)23-20-17-10-8-5-2/h29,31H,4-28H2,1-3H3
InChIKeyRGJFYIGJYAIAIQ-UHFFFAOYSA-N
XLogP9.23
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.97
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate
CID 151606456
S-[3-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate
CID 150032076
S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate
CID 150836263
S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
CID 150691366
S-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
CID 151126789
S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate
CID 150613318
S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate
CID 151450956
3-(2-ethoxy-6-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol
CID 151540824
S-[3-[2-[3-[(3-hydroxy-2-methylpropoxy)-methyl-(3-sulfanylpropyl)silyl]oxy-2-methylpropoxy]-5-methyl-1,3,2-dioxasilepan-2-yl]propyl] heptanethioate
CID 90712948
S-butyl nonanethioate
CID 10421399
3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol
CID 151930485
3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol
CID 150814457

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate?
The IUPAC name of S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate (CID 151710059) is S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate.
What is the SMILES notation for S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate?
The canonical SMILES for S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate is CCCCCCCCCCCCCC1CCO[Si](CCCSC(=O)CCCCCCC)(OCC)ONC1.
What is the InChIKey of S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate?
The InChIKey is RGJFYIGJYAIAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61NO4SSi/c1-4-7-9-11-12-13-14-15-16-18-19-22-29-24-25-34-37(33-6-3,35-31-28-29)27-21-26-36-30(32)23-20-17-10-8-5-2/h29,31H,4-28H2,1-3H3.
What are the key properties of S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate?
S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate has a molecular weight of 559.97 g/mol, XLogP of 9.23, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate is sourced from PubChem (CID 151710059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).