tris(2-tert-butylsulfanylethyl) borate

C18H39BO3S3 — CID 10960580

IUPACtris(2-tert-butylsulfanylethyl) borate
SMILESCC(C)(C)SCCOB(OCCSC(C)(C)C)OCCSC(C)(C)C
InChIInChI=1S/C18H39BO3S3/c1-16(2,3)23-13-10-20-19(21-11-14-24-17(4,5)6)22-12-15-25-18(7,8)9/h10-15H2,1-9H3
InChIKeyDZRMRLIQWKWQBH-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.62
Rot. Bonds12

About tris(2-tert-butylsulfanylethyl) borate

tris(2-tert-butylsulfanylethyl) borate (PubChem CID 10960580) has the molecular formula C18H39BO3S3 and a molecular weight of 410.52 g/mol. Its IUPAC name is tris(2-tert-butylsulfanylethyl) borate.

Molecular Properties

Compound Nametris(2-tert-butylsulfanylethyl) borate
PubChem CID10960580
Molecular FormulaC18H39BO3S3
Molecular Weight410.52 g/mol
Exact Mass410.22
IUPAC Nametris(2-tert-butylsulfanylethyl) borate
SMILESCC(C)(C)SCCOB(OCCSC(C)(C)C)OCCSC(C)(C)C
InChIInChI=1S/C18H39BO3S3/c1-16(2,3)23-13-10-20-19(21-11-14-24-17(4,5)6)22-12-15-25-18(7,8)9/h10-15H2,1-9H3
InChIKeyDZRMRLIQWKWQBH-UHFFFAOYSA-N
XLogP5.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-tert-butylsulfanylethyl) borate?
The IUPAC name of tris(2-tert-butylsulfanylethyl) borate (CID 10960580) is tris(2-tert-butylsulfanylethyl) borate.
What is the SMILES notation for tris(2-tert-butylsulfanylethyl) borate?
The canonical SMILES for tris(2-tert-butylsulfanylethyl) borate is CC(C)(C)SCCOB(OCCSC(C)(C)C)OCCSC(C)(C)C.
What is the InChIKey of tris(2-tert-butylsulfanylethyl) borate?
The InChIKey is DZRMRLIQWKWQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39BO3S3/c1-16(2,3)23-13-10-20-19(21-11-14-24-17(4,5)6)22-12-15-25-18(7,8)9/h10-15H2,1-9H3.
What are the key properties of tris(2-tert-butylsulfanylethyl) borate?
tris(2-tert-butylsulfanylethyl) borate has a molecular weight of 410.52 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-tert-butylsulfanylethyl) borate is sourced from PubChem (CID 10960580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).