tris[2-(2-ethylsulfanylethoxy)ethyl] borate

C18H39BO6S3 — CID 11812524

IUPACtris[2-(2-ethylsulfanylethoxy)ethyl] borate
SMILESCCSCCOCCOB(OCCOCCSCC)OCCOCCSCC
InChIInChI=1S/C18H39BO6S3/c1-4-26-16-13-20-7-10-23-19(24-11-8-21-14-17-27-5-2)25-12-9-22-15-18-28-6-3/h4-18H2,1-3H3
InChIKeyOZIDZQYSKJPMNN-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.33
Rot. Bonds24

About tris[2-(2-ethylsulfanylethoxy)ethyl] borate

tris[2-(2-ethylsulfanylethoxy)ethyl] borate (PubChem CID 11812524) has the molecular formula C18H39BO6S3 and a molecular weight of 458.52 g/mol. Its IUPAC name is tris[2-(2-ethylsulfanylethoxy)ethyl] borate.

Molecular Properties

Compound Nametris[2-(2-ethylsulfanylethoxy)ethyl] borate
PubChem CID11812524
Molecular FormulaC18H39BO6S3
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Nametris[2-(2-ethylsulfanylethoxy)ethyl] borate
SMILESCCSCCOCCOB(OCCOCCSCC)OCCOCCSCC
InChIInChI=1S/C18H39BO6S3/c1-4-26-16-13-20-7-10-23-19(24-11-8-21-14-17-27-5-2)25-12-9-22-15-18-28-6-3/h4-18H2,1-3H3
InChIKeyOZIDZQYSKJPMNN-UHFFFAOYSA-N
XLogP3.33
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylsulfanylethoxy)ethanesulfinic acid
CID 140919024
tris(2-hexadecoxyethyl) borate
CID 20570243
2-(2-ethylsulfanylethoxy)ethanesulfonic acid
CID 140919026
1-ethoxy-2-[2-[2-[2-(2-ethoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethane
CID 5171446
1-[2-[2-[2-(2-butylsulfanylethoxy)ethoxy]ethoxy]ethoxy]butane
CID 4194759
2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid
CID 3080224
tris[2-(3-methylbutylsulfanyl)ethyl] borate
CID 10928508
3-[2-[2-(2-prop-2-enylsulfanylethoxy)ethoxy]ethylsulfanyl]prop-1-ene
CID 4997850
1-ethylsulfanyl-2-[2-[2-(2-ethylsulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethane
CID 121008102
tris(4-octadecylsulfanylbutyl) borate
CID 139922481
3-[2-(2-ethylsulfanylethoxy)ethyl]pyrrolidine
CID 114796226
1-methylsulfanyl-3-[2-[2-[2-[3-[2-[2-[2-(3-methylsulfanylpropylsulfanyl)ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propane
CID 23516617

Frequently Asked Questions

What is the IUPAC name of tris[2-(2-ethylsulfanylethoxy)ethyl] borate?
The IUPAC name of tris[2-(2-ethylsulfanylethoxy)ethyl] borate (CID 11812524) is tris[2-(2-ethylsulfanylethoxy)ethyl] borate.
What is the SMILES notation for tris[2-(2-ethylsulfanylethoxy)ethyl] borate?
The canonical SMILES for tris[2-(2-ethylsulfanylethoxy)ethyl] borate is CCSCCOCCOB(OCCOCCSCC)OCCOCCSCC.
What is the InChIKey of tris[2-(2-ethylsulfanylethoxy)ethyl] borate?
The InChIKey is OZIDZQYSKJPMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39BO6S3/c1-4-26-16-13-20-7-10-23-19(24-11-8-21-14-17-27-5-2)25-12-9-22-15-18-28-6-3/h4-18H2,1-3H3.
What are the key properties of tris[2-(2-ethylsulfanylethoxy)ethyl] borate?
tris[2-(2-ethylsulfanylethoxy)ethyl] borate has a molecular weight of 458.52 g/mol, XLogP of 3.33, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(2-ethylsulfanylethoxy)ethyl] borate is sourced from PubChem (CID 11812524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).