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

C48H69N3O3S3 — CID 134997750

IUPAC4-[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
SMILESCCCCc1ccc(SC(Cc2nc(C[C@@H](Sc3ccc(CCCC)cc3)C(C)(C)O)nc(C[C@@H](Sc3ccc(CCCC)cc3)C(C)(C)O)n2)C(C)(C)O)cc1
InChIInChI=1S/C48H69N3O3S3/c1-10-13-16-34-19-25-37(26-20-34)55-40(46(4,5)52)31-43-49-44(32-41(47(6,7)53)56-38-27-21-35(22-28-38)17-14-11-2)51-45(50-43)33-42(48(8,9)54)57-39-29-23-36(24-30-39)18-15-12-3/h19-30,40-42,52-54H,10-18,31-33H2,1-9H3/t40-,41-,42?/m1/s1
InChIKeyAWTSHJXYCXREAO-FTLXGFNYSA-N
MW832.30 g/mol
LogP11.32
Rot. Bonds24

About 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

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 (PubChem CID 134997750) has the molecular formula C48H69N3O3S3 and a molecular weight of 832.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID134997750
Molecular FormulaC48H69N3O3S3
Molecular Weight832.30 g/mol
Exact Mass831.45
IUPAC Name4-[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
SMILESCCCCc1ccc(SC(Cc2nc(C[C@@H](Sc3ccc(CCCC)cc3)C(C)(C)O)nc(C[C@@H](Sc3ccc(CCCC)cc3)C(C)(C)O)n2)C(C)(C)O)cc1
InChIInChI=1S/C48H69N3O3S3/c1-10-13-16-34-19-25-37(26-20-34)55-40(46(4,5)52)31-43-49-44(32-41(47(6,7)53)56-38-27-21-35(22-28-38)17-14-11-2)51-45(50-43)33-42(48(8,9)54)57-39-29-23-36(24-30-39)18-15-12-3/h19-30,40-42,52-54H,10-18,31-33H2,1-9H3/t40-,41-,42?/m1/s1
InChIKeyAWTSHJXYCXREAO-FTLXGFNYSA-N
XLogP11.32
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.30
LogP ≤ 511.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

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
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
4-[4,6-Bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol
CID 11843361
(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[(2R)-2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc(SC(Cc2nc(C[C@@H](Sc3ccc(CCCC)cc3)C(C)(C)O)nc(C[C@@H](Sc3ccc(CCCC)cc3)C(C)(C)O)n2)C(C)(C)O)cc1.
What is the InChIKey of 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?
The InChIKey is AWTSHJXYCXREAO-FTLXGFNYSA-N. The full InChI is InChI=1S/C48H69N3O3S3/c1-10-13-16-34-19-25-37(26-20-34)55-40(46(4,5)52)31-43-49-44(32-41(47(6,7)53)56-38-27-21-35(22-28-38)17-14-11-2)51-45(50-43)33-42(48(8,9)54)57-39-29-23-36(24-30-39)18-15-12-3/h19-30,40-42,52-54H,10-18,31-33H2,1-9H3/t40-,41-,42?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 832.30 g/mol, XLogP of 11.32, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134997750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).