tris(2-propan-2-ylsulfanylethyl) borate

C15H33BO3S3 — CID 139922479

IUPACtris(2-propan-2-ylsulfanylethyl) borate
SMILESCC(C)SCCOB(OCCSC(C)C)OCCSC(C)C
InChIInChI=1S/C15H33BO3S3/c1-13(2)20-10-7-17-16(18-8-11-21-14(3)4)19-9-12-22-15(5)6/h13-15H,7-12H2,1-6H3
InChIKeyRPOJHPCWCPLRKP-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.45
Rot. Bonds15

About tris(2-propan-2-ylsulfanylethyl) borate

tris(2-propan-2-ylsulfanylethyl) borate (PubChem CID 139922479) has the molecular formula C15H33BO3S3 and a molecular weight of 368.44 g/mol. Its IUPAC name is tris(2-propan-2-ylsulfanylethyl) borate.

Molecular Properties

Compound Nametris(2-propan-2-ylsulfanylethyl) borate
PubChem CID139922479
Molecular FormulaC15H33BO3S3
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Nametris(2-propan-2-ylsulfanylethyl) borate
SMILESCC(C)SCCOB(OCCSC(C)C)OCCSC(C)C
InChIInChI=1S/C15H33BO3S3/c1-13(2)20-10-7-17-16(18-8-11-21-14(3)4)19-9-12-22-15(5)6/h13-15H,7-12H2,1-6H3
InChIKeyRPOJHPCWCPLRKP-UHFFFAOYSA-N
XLogP4.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
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[2-(3-methylbutylsulfanyl)ethyl] borate
CID 10928508
tris(4-butan-2-ylsulfanylbutyl) borate
CID 139922477
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252
2-propan-2-ylsulfanylethanamine
CID 15111098
tris(4-methylsulfanylbutyl) borate
CID 139922450
tris(4-octadecylsulfanylbutyl) borate
CID 139922481
1-propan-2-ylsulfanyl-3-(3-propan-2-ylsulfanylpropylsulfanyl)propane
CID 15793667
2-propan-2-ylsulfanylethanamine;hydrochloride
CID 54758985
trihexyl borate
CID 21423
3,3-dimethyl-1-propan-2-ylsulfanylbutane
CID 59772812
4,4-dimethyl-1-propan-2-ylsulfanylpentane
CID 59397742
tris(4-tert-butylsulfanylbutyl) borate
CID 139922438

Frequently Asked Questions

What is the IUPAC name of tris(2-propan-2-ylsulfanylethyl) borate?
The IUPAC name of tris(2-propan-2-ylsulfanylethyl) borate (CID 139922479) is tris(2-propan-2-ylsulfanylethyl) borate.
What is the SMILES notation for tris(2-propan-2-ylsulfanylethyl) borate?
The canonical SMILES for tris(2-propan-2-ylsulfanylethyl) borate is CC(C)SCCOB(OCCSC(C)C)OCCSC(C)C.
What is the InChIKey of tris(2-propan-2-ylsulfanylethyl) borate?
The InChIKey is RPOJHPCWCPLRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33BO3S3/c1-13(2)20-10-7-17-16(18-8-11-21-14(3)4)19-9-12-22-15(5)6/h13-15H,7-12H2,1-6H3.
What are the key properties of tris(2-propan-2-ylsulfanylethyl) borate?
tris(2-propan-2-ylsulfanylethyl) borate has a molecular weight of 368.44 g/mol, XLogP of 4.45, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-propan-2-ylsulfanylethyl) borate is sourced from PubChem (CID 139922479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).