tris[2-(3-methylbutylsulfanyl)ethyl] borate

C21H45BO3S3 — CID 10928508

IUPACtris[2-(3-methylbutylsulfanyl)ethyl] borate
SMILESCC(C)CCSCCOB(OCCSCCC(C)C)OCCSCCC(C)C
InChIInChI=1S/C21H45BO3S3/c1-19(2)7-13-26-16-10-23-22(24-11-17-27-14-8-20(3)4)25-12-18-28-15-9-21(5)6/h19-21H,7-18H2,1-6H3
InChIKeyJXTZJSYNFVDEAO-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.36
Rot. Bonds21

About tris[2-(3-methylbutylsulfanyl)ethyl] borate

tris[2-(3-methylbutylsulfanyl)ethyl] borate (PubChem CID 10928508) has the molecular formula C21H45BO3S3 and a molecular weight of 452.60 g/mol. Its IUPAC name is tris[2-(3-methylbutylsulfanyl)ethyl] borate.

Molecular Properties

Compound Nametris[2-(3-methylbutylsulfanyl)ethyl] borate
PubChem CID10928508
Molecular FormulaC21H45BO3S3
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC Nametris[2-(3-methylbutylsulfanyl)ethyl] borate
SMILESCC(C)CCSCCOB(OCCSCCC(C)C)OCCSCCC(C)C
InChIInChI=1S/C21H45BO3S3/c1-19(2)7-13-26-16-10-23-22(24-11-17-27-14-8-20(3)4)25-12-18-28-15-9-21(5)6/h19-21H,7-18H2,1-6H3
InChIKeyJXTZJSYNFVDEAO-UHFFFAOYSA-N
XLogP6.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.36
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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Related Compounds

3-methyl-1-(3-methylbutylsulfanyl)butane
CID 10990
tris(2-propan-2-ylsulfanylethyl) borate
CID 139922479
[4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid
CID 107754401
methane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane
CID 160595210
CID 56845958
CID 56845958
5-(3-methylbutylsulfanyl)pentan-2-amine
CID 107764237
tris[2-(2-ethylsulfanylethoxy)ethyl] borate
CID 11812524
tris(4-octadecylsulfanylbutyl) borate
CID 139922481
2-[2-[2-(2-propan-2-yloxyethylsulfanyl)ethylsulfanyl]ethoxy]propane
CID 155415621
N-[2-(2-methoxyethylsulfanyl)ethyl]-4-methylpentan-1-amine
CID 62576986
potassium trifluoro(3-methylbutylsulfanylmethyl)boranuide
CID 107761100
1,4-bis(3-methylbutylsulfanylmethyl)benzene
CID 10686441

Frequently Asked Questions

What is the IUPAC name of tris[2-(3-methylbutylsulfanyl)ethyl] borate?
The IUPAC name of tris[2-(3-methylbutylsulfanyl)ethyl] borate (CID 10928508) is tris[2-(3-methylbutylsulfanyl)ethyl] borate.
What is the SMILES notation for tris[2-(3-methylbutylsulfanyl)ethyl] borate?
The canonical SMILES for tris[2-(3-methylbutylsulfanyl)ethyl] borate is CC(C)CCSCCOB(OCCSCCC(C)C)OCCSCCC(C)C.
What is the InChIKey of tris[2-(3-methylbutylsulfanyl)ethyl] borate?
The InChIKey is JXTZJSYNFVDEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45BO3S3/c1-19(2)7-13-26-16-10-23-22(24-11-17-27-14-8-20(3)4)25-12-18-28-15-9-21(5)6/h19-21H,7-18H2,1-6H3.
What are the key properties of tris[2-(3-methylbutylsulfanyl)ethyl] borate?
tris[2-(3-methylbutylsulfanyl)ethyl] borate has a molecular weight of 452.60 g/mol, XLogP of 6.36, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(3-methylbutylsulfanyl)ethyl] borate is sourced from PubChem (CID 10928508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).