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

C27H55NO4SSi — CID 151450956

IUPACS-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate
SMILESCCCCCCCCCCCCCCCC1CCO[Si](O)(CCCSC(=O)CCCC)ONC1
InChIInChI=1S/C27H55NO4SSi/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-26-21-22-31-34(30,32-28-25-26)24-18-23-33-27(29)20-6-4-2/h26,28,30H,3-25H2,1-2H3
InChIKeyPGMDAUQIWIHOTC-UHFFFAOYSA-N
MW517.89 g/mol
LogP7.80
Rot. Bonds21

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

S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate (PubChem CID 151450956) has the molecular formula C27H55NO4SSi and a molecular weight of 517.89 g/mol. Its IUPAC name is S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate.

Molecular Properties

Compound NameS-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate
PubChem CID151450956
Molecular FormulaC27H55NO4SSi
Molecular Weight517.89 g/mol
Exact Mass517.36
IUPAC NameS-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate
SMILESCCCCCCCCCCCCCCCC1CCO[Si](O)(CCCSC(=O)CCCC)ONC1
InChIInChI=1S/C27H55NO4SSi/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-26-21-22-31-34(30,32-28-25-26)24-18-23-33-27(29)20-6-4-2/h26,28,30H,3-25H2,1-2H3
InChIKeyPGMDAUQIWIHOTC-UHFFFAOYSA-N
XLogP7.80
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.89
LogP ≤ 57.80
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] pentanethioate with MolForge

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Related Compounds

S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate
CID 150613318
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
3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol
CID 151930485
S-butyl nonanethioate
CID 10421399
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] pentanethioate?
The IUPAC name of S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate (CID 151450956) is S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate.
What is the SMILES notation for S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate?
The canonical SMILES for S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate is CCCCCCCCCCCCCCCC1CCO[Si](O)(CCCSC(=O)CCCC)ONC1.
What is the InChIKey of S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate?
The InChIKey is PGMDAUQIWIHOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO4SSi/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-26-21-22-31-34(30,32-28-25-26)24-18-23-33-27(29)20-6-4-2/h26,28,30H,3-25H2,1-2H3.
What are the key properties of S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate?
S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate has a molecular weight of 517.89 g/mol, XLogP of 7.80, 21 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] pentanethioate is sourced from PubChem (CID 151450956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).