4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol

C36H45N3O3S3 — CID 11843361

IUPAC4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol
SMILESCC(C)(O)C(Cc1nc(CC(Sc2ccccc2)C(C)(C)O)nc(CC(Sc2ccccc2)C(C)(C)O)n1)Sc1ccccc1
InChIInChI=1S/C36H45N3O3S3/c1-34(2,40)28(43-25-16-10-7-11-17-25)22-31-37-32(23-29(35(3,4)41)44-26-18-12-8-13-19-26)39-33(38-31)24-30(36(5,6)42)45-27-20-14-9-15-21-27/h7-21,28-30,40-42H,22-24H2,1-6H3
InChIKeyRXNRUSFLAGADLW-UHFFFAOYSA-N
MW663.98 g/mol
LogP7.29
Rot. Bonds15

About 4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol

4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol (PubChem CID 11843361) has the molecular formula C36H45N3O3S3 and a molecular weight of 663.98 g/mol. Its IUPAC name is 4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol.

Molecular Properties

Compound Name4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol
PubChem CID11843361
Molecular FormulaC36H45N3O3S3
Molecular Weight663.98 g/mol
Exact Mass663.26
IUPAC Name4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol
SMILESCC(C)(O)C(Cc1nc(CC(Sc2ccccc2)C(C)(C)O)nc(CC(Sc2ccccc2)C(C)(C)O)n1)Sc1ccccc1
InChIInChI=1S/C36H45N3O3S3/c1-34(2,40)28(43-25-16-10-7-11-17-25)22-31-37-32(23-29(35(3,4)41)44-26-18-12-8-13-19-26)39-33(38-31)24-30(36(5,6)42)45-27-20-14-9-15-21-27/h7-21,28-30,40-42H,22-24H2,1-6H3
InChIKeyRXNRUSFLAGADLW-UHFFFAOYSA-N
XLogP7.29
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.98
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol
CID 134997748
4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol
CID 134997749
4-[4,6-bis[(2R)-2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol
CID 134997750
bis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate
CID 139190439
4-[4,6-Bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol
CID 11842912
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
(3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol
CID 139190440

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol?
The IUPAC name of 4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol (CID 11843361) is 4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol.
What is the SMILES notation for 4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol?
The canonical SMILES for 4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol is CC(C)(O)C(Cc1nc(CC(Sc2ccccc2)C(C)(C)O)nc(CC(Sc2ccccc2)C(C)(C)O)n1)Sc1ccccc1.
What is the InChIKey of 4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol?
The InChIKey is RXNRUSFLAGADLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O3S3/c1-34(2,40)28(43-25-16-10-7-11-17-25)22-31-37-32(23-29(35(3,4)41)44-26-18-12-8-13-19-26)39-33(38-31)24-30(36(5,6)42)45-27-20-14-9-15-21-27/h7-21,28-30,40-42H,22-24H2,1-6H3.
What are the key properties of 4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol?
4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol has a molecular weight of 663.98 g/mol, XLogP of 7.29, 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-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol is sourced from PubChem (CID 11843361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).