tris(4-methylsulfanylbutyl) borate

C15H33BO3S3 — CID 139922450

IUPACtris(4-methylsulfanylbutyl) borate
SMILESCSCCCCOB(OCCCCSC)OCCCCSC
InChIInChI=1S/C15H33BO3S3/c1-20-13-7-4-10-17-16(18-11-5-8-14-21-2)19-12-6-9-15-22-3/h4-15H2,1-3H3
InChIKeyIHTVOYWEVFOKEE-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.45
Rot. Bonds18

About tris(4-methylsulfanylbutyl) borate

tris(4-methylsulfanylbutyl) borate (PubChem CID 139922450) has the molecular formula C15H33BO3S3 and a molecular weight of 368.44 g/mol. Its IUPAC name is tris(4-methylsulfanylbutyl) borate.

Molecular Properties

Compound Nametris(4-methylsulfanylbutyl) borate
PubChem CID139922450
Molecular FormulaC15H33BO3S3
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Nametris(4-methylsulfanylbutyl) borate
SMILESCSCCCCOB(OCCCCSC)OCCCCSC
InChIInChI=1S/C15H33BO3S3/c1-20-13-7-4-10-17-16(18-11-5-8-14-21-2)19-12-6-9-15-22-3/h4-15H2,1-3H3
InChIKeyIHTVOYWEVFOKEE-UHFFFAOYSA-N
XLogP4.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.45
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

tris(4-tert-butylsulfanylbutyl) borate
CID 139922438
tris(4-octadecylsulfanylbutyl) borate
CID 139922481
tris(4-butan-2-ylsulfanylbutyl) borate
CID 139922477
tris(4-methoxybutyl) borate
CID 59366393
trihexyl borate
CID 21423
tris(4-chlorobutyl) borate
CID 88505816
tris(10-sulfanyldecyl) borate
CID 139922443
tridecoxyboronic acid;tridodecyl borate
CID 174050200
tris(2-tert-butylsulfanylethyl) borate
CID 10960580
tris(2-propan-2-ylsulfanylethyl) borate
CID 139922479
1-chloro-6-[2-(3-methylsulfanylpropoxy)ethoxy]hexane
CID 126668249
1-ethyl-4-(4-methylsulfanylbutoxy)benzene
CID 23568587

Frequently Asked Questions

What is the IUPAC name of tris(4-methylsulfanylbutyl) borate?
The IUPAC name of tris(4-methylsulfanylbutyl) borate (CID 139922450) is tris(4-methylsulfanylbutyl) borate.
What is the SMILES notation for tris(4-methylsulfanylbutyl) borate?
The canonical SMILES for tris(4-methylsulfanylbutyl) borate is CSCCCCOB(OCCCCSC)OCCCCSC.
What is the InChIKey of tris(4-methylsulfanylbutyl) borate?
The InChIKey is IHTVOYWEVFOKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33BO3S3/c1-20-13-7-4-10-17-16(18-11-5-8-14-21-2)19-12-6-9-15-22-3/h4-15H2,1-3H3.
What are the key properties of tris(4-methylsulfanylbutyl) borate?
tris(4-methylsulfanylbutyl) borate has a molecular weight of 368.44 g/mol, XLogP of 4.45, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylsulfanylbutyl) borate is sourced from PubChem (CID 139922450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).