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

C24H49NO4SSi — CID 150032076

IUPACS-[3-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate
SMILESCCCCCCCCCCCC(=O)SCCC[Si]1(OCC)OCCC(CCC)CNO1
InChIInChI=1S/C24H49NO4SSi/c1-4-7-8-9-10-11-12-13-14-17-24(26)30-20-15-21-31(27-6-3)28-19-18-23(16-5-2)22-25-29-31/h23,25H,4-22H2,1-3H3
InChIKeyDHMAWWORGIDVKP-UHFFFAOYSA-N
MW475.81 g/mol
LogP6.89
Rot. Bonds18

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

S-[3-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate (PubChem CID 150032076) has the molecular formula C24H49NO4SSi and a molecular weight of 475.81 g/mol. Its IUPAC name is S-[3-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate.

Molecular Properties

Compound NameS-[3-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate
PubChem CID150032076
Molecular FormulaC24H49NO4SSi
Molecular Weight475.81 g/mol
Exact Mass475.32
IUPAC NameS-[3-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate
SMILESCCCCCCCCCCCC(=O)SCCC[Si]1(OCC)OCCC(CCC)CNO1
InChIInChI=1S/C24H49NO4SSi/c1-4-7-8-9-10-11-12-13-14-17-24(26)30-20-15-21-31(27-6-3)28-19-18-23(16-5-2)22-25-29-31/h23,25H,4-22H2,1-3H3
InChIKeyDHMAWWORGIDVKP-UHFFFAOYSA-N
XLogP6.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.81
LogP ≤ 56.89
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'}

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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-(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-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol
CID 150814457
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-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate?
The IUPAC name of S-[3-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate (CID 150032076) is S-[3-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate.
What is the SMILES notation for S-[3-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate?
The canonical SMILES for S-[3-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate is CCCCCCCCCCCC(=O)SCCC[Si]1(OCC)OCCC(CCC)CNO1.
What is the InChIKey of S-[3-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate?
The InChIKey is DHMAWWORGIDVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO4SSi/c1-4-7-8-9-10-11-12-13-14-17-24(26)30-20-15-21-31(27-6-3)28-19-18-23(16-5-2)22-25-29-31/h23,25H,4-22H2,1-3H3.
What are the key properties of S-[3-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate?
S-[3-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate has a molecular weight of 475.81 g/mol, XLogP of 6.89, 18 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-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate is sourced from PubChem (CID 150032076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).