4-[4,6-bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol

C39H51N3O3S3 — CID 11843225

About 4-[4,6-bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol

4-[4,6-bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol (PubChem CID 11843225) has the molecular formula C39H51N3O3S3 and a molecular weight of 706.06 g/mol. Its IUPAC name is 4-[4,6-bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4,6-bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol
• PubChem CID: 11843225
• Molecular Formula: C39H51N3O3S3
• Molecular Weight: 706.06 g/mol
• Exact Mass: 705.31
• IUPAC Name: 4-[4,6-bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol
• SMILES: Cc1ccc(SC(Cc2nc(CC(Sc3ccc(C)cc3)C(C)(C)O)nc(CC(Sc3ccc(C)cc3)C(C)(C)O)n2)C(C)(C)O)cc1
• InChI: InChI=1S/C39H51N3O3S3/c1-25-10-16-28(17-11-25)46-31(37(4,5)43)22-34-40-35(23-32(38(6,7)44)47-29-18-12-26(2)13-19-29)42-36(41-34)24-33(39(8,9)45)48-30-20-14-27(3)15-21-30/h10-21,31-33,43-45H,22-24H2,1-9H3
• InChIKey: MCPCUEXCFJRAMS-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 99.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.06
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol?

The IUPAC name of 4-[4,6-bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol (CID 11843225) is 4-[4,6-bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol.

What is the SMILES notation for 4-[4,6-bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol?

The canonical SMILES for 4-[4,6-bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol is Cc1ccc(SC(Cc2nc(CC(Sc3ccc(C)cc3)C(C)(C)O)nc(CC(Sc3ccc(C)cc3)C(C)(C)O)n2)C(C)(C)O)cc1.

What is the InChIKey of 4-[4,6-bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol?

The InChIKey is MCPCUEXCFJRAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O3S3/c1-25-10-16-28(17-11-25)46-31(37(4,5)43)22-34-40-35(23-32(38(6,7)44)47-29-18-12-26(2)13-19-29)42-36(41-34)24-33(39(8,9)45)48-30-20-14-27(3)15-21-30/h10-21,31-33,43-45H,22-24H2,1-9H3.

What are the key properties of 4-[4,6-bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol?

4-[4,6-bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol has a molecular weight of 706.06 g/mol, XLogP of 8.22, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,6-bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol is sourced from PubChem (CID 11843225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).