tris(4-butan-2-ylsulfanylbutyl) borate

C24H51BO3S3 — CID 139922477

IUPACtris(4-butan-2-ylsulfanylbutyl) borate
SMILESCCC(C)SCCCCOB(OCCCCSC(C)CC)OCCCCSC(C)CC
InChIInChI=1S/C24H51BO3S3/c1-7-22(4)29-19-13-10-16-26-25(27-17-11-14-20-30-23(5)8-2)28-18-12-15-21-31-24(6)9-3/h22-24H,7-21H2,1-6H3
InChIKeyQXNHCQWOSFBSMW-UHFFFAOYSA-N
MW494.68 g/mol
LogP7.96
Rot. Bonds24

About tris(4-butan-2-ylsulfanylbutyl) borate

tris(4-butan-2-ylsulfanylbutyl) borate (PubChem CID 139922477) has the molecular formula C24H51BO3S3 and a molecular weight of 494.68 g/mol. Its IUPAC name is tris(4-butan-2-ylsulfanylbutyl) borate.

Molecular Properties

Compound Nametris(4-butan-2-ylsulfanylbutyl) borate
PubChem CID139922477
Molecular FormulaC24H51BO3S3
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Nametris(4-butan-2-ylsulfanylbutyl) borate
SMILESCCC(C)SCCCCOB(OCCCCSC(C)CC)OCCCCSC(C)CC
InChIInChI=1S/C24H51BO3S3/c1-7-22(4)29-19-13-10-16-26-25(27-17-11-14-20-30-23(5)8-2)28-18-12-15-21-31-24(6)9-3/h22-24H,7-21H2,1-6H3
InChIKeyQXNHCQWOSFBSMW-UHFFFAOYSA-N
XLogP7.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 57.96
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'}

Analyze tris(4-butan-2-ylsulfanylbutyl) borate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butan-2-ylsulfanylbutane
CID 525455
tris(4-octadecylsulfanylbutyl) borate
CID 139922481
tris(4-methylsulfanylbutyl) borate
CID 139922450
trihexyl borate
CID 21423
4-butan-2-ylsulfanyl-N-propan-2-ylbutan-1-amine
CID 62576521
tris(2-propan-2-ylsulfanylethyl) borate
CID 139922479
tris(4-tert-butylsulfanylbutyl) borate
CID 139922438
4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine
CID 62576731
2-(4-methoxybutylsulfanyl)propan-1-ol
CID 115687888
tris(4-methoxybutyl) borate
CID 59366393
tris(4-chlorobutyl) borate
CID 88505816
tridecoxyboronic acid;tridodecyl borate
CID 174050200

Frequently Asked Questions

What is the IUPAC name of tris(4-butan-2-ylsulfanylbutyl) borate?
The IUPAC name of tris(4-butan-2-ylsulfanylbutyl) borate (CID 139922477) is tris(4-butan-2-ylsulfanylbutyl) borate.
What is the SMILES notation for tris(4-butan-2-ylsulfanylbutyl) borate?
The canonical SMILES for tris(4-butan-2-ylsulfanylbutyl) borate is CCC(C)SCCCCOB(OCCCCSC(C)CC)OCCCCSC(C)CC.
What is the InChIKey of tris(4-butan-2-ylsulfanylbutyl) borate?
The InChIKey is QXNHCQWOSFBSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51BO3S3/c1-7-22(4)29-19-13-10-16-26-25(27-17-11-14-20-30-23(5)8-2)28-18-12-15-21-31-24(6)9-3/h22-24H,7-21H2,1-6H3.
What are the key properties of tris(4-butan-2-ylsulfanylbutyl) borate?
tris(4-butan-2-ylsulfanylbutyl) borate has a molecular weight of 494.68 g/mol, XLogP of 7.96, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-butan-2-ylsulfanylbutyl) borate is sourced from PubChem (CID 139922477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).