tris[2-(2-tert-butylsulfanylethoxy)ethyl] borate

C24H51BO6S3 — CID 11135338

IUPACtris[2-(2-tert-butylsulfanylethoxy)ethyl] borate
SMILESCC(C)(C)SCCOCCOB(OCCOCCSC(C)(C)C)OCCOCCSC(C)(C)C
InChIInChI=1S/C24H51BO6S3/c1-22(2,3)32-19-16-26-10-13-29-25(30-14-11-27-17-20-33-23(4,5)6)31-15-12-28-18-21-34-24(7,8)9/h10-21H2,1-9H3
InChIKeyWUHFPAAHZUTFDW-UHFFFAOYSA-N
MW542.68 g/mol
LogP5.67
Rot. Bonds21

About tris[2-(2-tert-butylsulfanylethoxy)ethyl] borate

tris[2-(2-tert-butylsulfanylethoxy)ethyl] borate (PubChem CID 11135338) has the molecular formula C24H51BO6S3 and a molecular weight of 542.68 g/mol. Its IUPAC name is tris[2-(2-tert-butylsulfanylethoxy)ethyl] borate.

Molecular Properties

Compound Nametris[2-(2-tert-butylsulfanylethoxy)ethyl] borate
PubChem CID11135338
Molecular FormulaC24H51BO6S3
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Nametris[2-(2-tert-butylsulfanylethoxy)ethyl] borate
SMILESCC(C)(C)SCCOCCOB(OCCOCCSC(C)(C)C)OCCOCCSC(C)(C)C
InChIInChI=1S/C24H51BO6S3/c1-22(2,3)32-19-16-26-10-13-29-25(30-14-11-27-17-20-33-23(4,5)6)31-15-12-28-18-21-34-24(7,8)9/h10-21H2,1-9H3
InChIKeyWUHFPAAHZUTFDW-UHFFFAOYSA-N
XLogP5.67
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of tris[2-(2-tert-butylsulfanylethoxy)ethyl] borate?
The IUPAC name of tris[2-(2-tert-butylsulfanylethoxy)ethyl] borate (CID 11135338) is tris[2-(2-tert-butylsulfanylethoxy)ethyl] borate.
What is the SMILES notation for tris[2-(2-tert-butylsulfanylethoxy)ethyl] borate?
The canonical SMILES for tris[2-(2-tert-butylsulfanylethoxy)ethyl] borate is CC(C)(C)SCCOCCOB(OCCOCCSC(C)(C)C)OCCOCCSC(C)(C)C.
What is the InChIKey of tris[2-(2-tert-butylsulfanylethoxy)ethyl] borate?
The InChIKey is WUHFPAAHZUTFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51BO6S3/c1-22(2,3)32-19-16-26-10-13-29-25(30-14-11-27-17-20-33-23(4,5)6)31-15-12-28-18-21-34-24(7,8)9/h10-21H2,1-9H3.
What are the key properties of tris[2-(2-tert-butylsulfanylethoxy)ethyl] borate?
tris[2-(2-tert-butylsulfanylethoxy)ethyl] borate has a molecular weight of 542.68 g/mol, XLogP of 5.67, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(2-tert-butylsulfanylethoxy)ethyl] borate is sourced from PubChem (CID 11135338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).