2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine

C30H33N3O3S3 — CID 139880663

IUPAC2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine
SMILESc1ccc(CSCCOc2nc(OCCSCc3ccccc3)nc(OCCSCc3ccccc3)n2)cc1
InChIInChI=1S/C30H33N3O3S3/c1-4-10-25(11-5-1)22-37-19-16-34-28-31-29(35-17-20-38-23-26-12-6-2-7-13-26)33-30(32-28)36-18-21-39-24-27-14-8-3-9-15-27/h1-15H,16-24H2
InChIKeySWUFZXTVHCDWBD-UHFFFAOYSA-N
MW579.81 g/mol
LogP6.81
Rot. Bonds18

About 2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine

2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine (PubChem CID 139880663) has the molecular formula C30H33N3O3S3 and a molecular weight of 579.81 g/mol. Its IUPAC name is 2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine
PubChem CID139880663
Molecular FormulaC30H33N3O3S3
Molecular Weight579.81 g/mol
Exact Mass579.17
IUPAC Name2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine
SMILESc1ccc(CSCCOc2nc(OCCSCc3ccccc3)nc(OCCSCc3ccccc3)n2)cc1
InChIInChI=1S/C30H33N3O3S3/c1-4-10-25(11-5-1)22-37-19-16-34-28-31-29(35-17-20-38-23-26-12-6-2-7-13-26)33-30(32-28)36-18-21-39-24-27-14-8-3-9-15-27/h1-15H,16-24H2
InChIKeySWUFZXTVHCDWBD-UHFFFAOYSA-N
XLogP6.81
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.81
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(2-benzylsulfanylethoxy)phenyl]methanamine
CID 43530207
2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine
CID 139880662
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
2,4,6-tris(4-phenylmethoxybutoxy)-1,3,5-triazine
CID 139880669
2-fluoroethylsulfanylmethylbenzene
CID 15639805
4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one
CID 139880686
2-benzylsulfanylethyl(trifluoro)silane
CID 71331448
tris(4-benzylsulfanylbutyl) borate
CID 139922331
4-benzylsulfanylbutylsulfanylbenzene
CID 10803322
4-(2-benzylsulfanylethyl)pyridine chloride
CID 5351696
N-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine
CID 15425023

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine (CID 139880663) is 2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine is c1ccc(CSCCOc2nc(OCCSCc3ccccc3)nc(OCCSCc3ccccc3)n2)cc1.
What is the InChIKey of 2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine?
The InChIKey is SWUFZXTVHCDWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S3/c1-4-10-25(11-5-1)22-37-19-16-34-28-31-29(35-17-20-38-23-26-12-6-2-7-13-26)33-30(32-28)36-18-21-39-24-27-14-8-3-9-15-27/h1-15H,16-24H2.
What are the key properties of 2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine?
2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine has a molecular weight of 579.81 g/mol, XLogP of 6.81, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine is sourced from PubChem (CID 139880663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).