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

C21H33N3S6 — CID 71413657

IUPAC2,4,6-tris(cyclohexyldisulfanyl)-1,3,5-triazine
SMILESC1CCC(SSc2nc(SSC3CCCCC3)nc(SSC3CCCCC3)n2)CC1
InChIInChI=1S/C21H33N3S6/c1-4-10-16(11-5-1)25-28-19-22-20(29-26-17-12-6-2-7-13-17)24-21(23-19)30-27-18-14-8-3-9-15-18/h16-18H,1-15H2
InChIKeyOEJDPLUOWBAVBH-UHFFFAOYSA-N
MW519.92 g/mol
LogP9.09
Rot. Bonds9

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

2,4,6-tris(cyclohexyldisulfanyl)-1,3,5-triazine (PubChem CID 71413657) has the molecular formula C21H33N3S6 and a molecular weight of 519.92 g/mol. Its IUPAC name is 2,4,6-tris(cyclohexyldisulfanyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(cyclohexyldisulfanyl)-1,3,5-triazine
PubChem CID71413657
Molecular FormulaC21H33N3S6
Molecular Weight519.92 g/mol
Exact Mass519.10
IUPAC Name2,4,6-tris(cyclohexyldisulfanyl)-1,3,5-triazine
SMILESC1CCC(SSc2nc(SSC3CCCCC3)nc(SSC3CCCCC3)n2)CC1
InChIInChI=1S/C21H33N3S6/c1-4-10-16(11-5-1)25-28-19-22-20(29-26-17-12-6-2-7-13-17)24-21(23-19)30-27-18-14-8-3-9-15-18/h16-18H,1-15H2
InChIKeyOEJDPLUOWBAVBH-UHFFFAOYSA-N
XLogP9.09
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.92
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(cyclohexyldisulfanyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(cyclohexyldisulfanyl)-1,3,5-triazine (CID 71413657) is 2,4,6-tris(cyclohexyldisulfanyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(cyclohexyldisulfanyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(cyclohexyldisulfanyl)-1,3,5-triazine is C1CCC(SSc2nc(SSC3CCCCC3)nc(SSC3CCCCC3)n2)CC1.
What is the InChIKey of 2,4,6-tris(cyclohexyldisulfanyl)-1,3,5-triazine?
The InChIKey is OEJDPLUOWBAVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3S6/c1-4-10-16(11-5-1)25-28-19-22-20(29-26-17-12-6-2-7-13-17)24-21(23-19)30-27-18-14-8-3-9-15-18/h16-18H,1-15H2.
What are the key properties of 2,4,6-tris(cyclohexyldisulfanyl)-1,3,5-triazine?
2,4,6-tris(cyclohexyldisulfanyl)-1,3,5-triazine has a molecular weight of 519.92 g/mol, XLogP of 9.09, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(cyclohexyldisulfanyl)-1,3,5-triazine is sourced from PubChem (CID 71413657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).