S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate

C34H69NO4SSi — CID 150613318

IUPACS-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate
SMILESCCCCCCCCCCCCCCCC1CCO[Si](O)(CCCSC(=O)CCCCCCCCCCC)ONC1
InChIInChI=1S/C34H69NO4SSi/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-26-33-28-29-38-41(37,39-35-32-33)31-25-30-40-34(36)27-24-22-20-17-12-10-8-6-4-2/h33,35,37H,3-32H2,1-2H3
InChIKeyIUJDJDRNYYNGOV-UHFFFAOYSA-N
MW616.08 g/mol
LogP10.53
Rot. Bonds28

About S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate

S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate (PubChem CID 150613318) has the molecular formula C34H69NO4SSi and a molecular weight of 616.08 g/mol. Its IUPAC name is S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate.

Molecular Properties

Compound NameS-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate
PubChem CID150613318
Molecular FormulaC34H69NO4SSi
Molecular Weight616.08 g/mol
Exact Mass615.47
IUPAC NameS-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate
SMILESCCCCCCCCCCCCCCCC1CCO[Si](O)(CCCSC(=O)CCCCCCCCCCC)ONC1
InChIInChI=1S/C34H69NO4SSi/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-26-33-28-29-38-41(37,39-35-32-33)31-25-30-40-34(36)27-24-22-20-17-12-10-8-6-4-2/h33,35,37H,3-32H2,1-2H3
InChIKeyIUJDJDRNYYNGOV-UHFFFAOYSA-N
XLogP10.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.08
LogP ≤ 510.53
H-Bond Donors ≤ 52
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-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate with MolForge

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Related Compounds

S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate
CID 151450956
S-[3-(6-dodecyl-2-methoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
CID 151126789
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-butyl nonanethioate
CID 10421399
3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol
CID 151930485
S-[3-(2,4-dimethyl-1,3,2-dioxasilolan-2-yl)propyl] octanethioate
CID 155634280
1-(oxan-4-yl)dodecan-5-one
CID 114192976
1-cyclopropyltritriacontan-16-one
CID 175774225

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate?
The IUPAC name of S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate (CID 150613318) is S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate.
What is the SMILES notation for S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate?
The canonical SMILES for S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate is CCCCCCCCCCCCCCCC1CCO[Si](O)(CCCSC(=O)CCCCCCCCCCC)ONC1.
What is the InChIKey of S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate?
The InChIKey is IUJDJDRNYYNGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69NO4SSi/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-26-33-28-29-38-41(37,39-35-32-33)31-25-30-40-34(36)27-24-22-20-17-12-10-8-6-4-2/h33,35,37H,3-32H2,1-2H3.
What are the key properties of S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate?
S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate has a molecular weight of 616.08 g/mol, XLogP of 10.53, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate is sourced from PubChem (CID 150613318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).