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

C28H57NO4SSi — CID 151126789

IUPACS-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
SMILESCCCCCCCCCCCCC1CCO[Si](CCCSC(=O)CCCCCCC)(OC)ONC1
InChIInChI=1S/C28H57NO4SSi/c1-4-6-8-10-11-12-13-14-16-17-20-27-22-23-32-35(31-3,33-29-26-27)25-19-24-34-28(30)21-18-15-9-7-5-2/h27,29H,4-26H2,1-3H3
InChIKeyMTJBBKFGHIBUJY-UHFFFAOYSA-N
MW531.92 g/mol
LogP8.45
Rot. Bonds22

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

S-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate (PubChem CID 151126789) has the molecular formula C28H57NO4SSi and a molecular weight of 531.92 g/mol. Its IUPAC name is S-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate.

Molecular Properties

Compound NameS-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
PubChem CID151126789
Molecular FormulaC28H57NO4SSi
Molecular Weight531.92 g/mol
Exact Mass531.38
IUPAC NameS-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
SMILESCCCCCCCCCCCCC1CCO[Si](CCCSC(=O)CCCCCCC)(OC)ONC1
InChIInChI=1S/C28H57NO4SSi/c1-4-6-8-10-11-12-13-14-16-17-20-27-22-23-32-35(31-3,33-29-26-27)25-19-24-34-28(30)21-18-15-9-7-5-2/h27,29H,4-26H2,1-3H3
InChIKeyMTJBBKFGHIBUJY-UHFFFAOYSA-N
XLogP8.45
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.92
LogP ≤ 58.45
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-(6-dodecyl-2-methoxy-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-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
CID 151710059
S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate
CID 151606456
S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
CID 150691366
S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate
CID 150836263
S-[3-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate
CID 150032076
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
S-butyl nonanethioate
CID 10421399
3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol
CID 151930485
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-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate
CID 155634280

Frequently Asked Questions

What is the IUPAC name of S-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate?
The IUPAC name of S-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate (CID 151126789) is S-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate.
What is the SMILES notation for S-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate?
The canonical SMILES for S-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate is CCCCCCCCCCCCC1CCO[Si](CCCSC(=O)CCCCCCC)(OC)ONC1.
What is the InChIKey of S-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate?
The InChIKey is MTJBBKFGHIBUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO4SSi/c1-4-6-8-10-11-12-13-14-16-17-20-27-22-23-32-35(31-3,33-29-26-27)25-19-24-34-28(30)21-18-15-9-7-5-2/h27,29H,4-26H2,1-3H3.
What are the key properties of S-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate?
S-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate has a molecular weight of 531.92 g/mol, XLogP of 8.45, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate is sourced from PubChem (CID 151126789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).