1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane

C47H69N3O6S — CID 144956151

IUPAC1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane
SMILESCSC.Cc1cc(Cn2c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C45H63N3O6.C2H6S/c1-26-17-27(18-30(35(26)49)41(2,3)4)23-46-38(52)47(24-28-19-31(42(5,6)7)36(50)32(20-28)43(8,9)10)40(54)48(39(46)53)25-29-21-33(44(11,12)13)37(51)34(22-29)45(14,15)16;1-3-2/h17-22,49-51H,23-25H2,1-16H3;1-2H3
InChIKeyFMIZREOMDOSUNK-UHFFFAOYSA-N
MW804.15 g/mol
LogP9.21
Rot. Bonds6

About 1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane

1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane (PubChem CID 144956151) has the molecular formula C47H69N3O6S and a molecular weight of 804.15 g/mol. Its IUPAC name is 1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane.

Molecular Properties

Compound Name1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane
PubChem CID144956151
Molecular FormulaC47H69N3O6S
Molecular Weight804.15 g/mol
Exact Mass803.49
IUPAC Name1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane
SMILESCSC.Cc1cc(Cn2c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C45H63N3O6.C2H6S/c1-26-17-27(18-30(35(26)49)41(2,3)4)23-46-38(52)47(24-28-19-31(42(5,6)7)36(50)32(20-28)43(8,9)10)40(54)48(39(46)53)25-29-21-33(44(11,12)13)37(51)34(22-29)45(14,15)16;1-3-2/h17-22,49-51H,23-25H2,1-16H3;1-2H3
InChIKeyFMIZREOMDOSUNK-UHFFFAOYSA-N
XLogP9.21
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.15
LogP ≤ 59.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol
CID 11028199
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 20728649
2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol
CID 161122841
2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate
CID 18414820
1-[(3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 154040813
4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol
CID 139646403
2-tert-butyl-4-(ethoxymethyl)-6-methylphenol
CID 14982148
1,3,5-tris[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 87482865
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 23526118
2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol
CID 88524964
1-[(3,5-ditert-butyl-4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 147646213

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane?
The IUPAC name of 1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane (CID 144956151) is 1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane.
What is the SMILES notation for 1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane?
The canonical SMILES for 1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane is CSC.Cc1cc(Cn2c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane?
The InChIKey is FMIZREOMDOSUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N3O6.C2H6S/c1-26-17-27(18-30(35(26)49)41(2,3)4)23-46-38(52)47(24-28-19-31(42(5,6)7)36(50)32(20-28)43(8,9)10)40(54)48(39(46)53)25-29-21-33(44(11,12)13)37(51)34(22-29)45(14,15)16;1-3-2/h17-22,49-51H,23-25H2,1-16H3;1-2H3.
What are the key properties of 1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane?
1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane has a molecular weight of 804.15 g/mol, XLogP of 9.21, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane is sourced from PubChem (CID 144956151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).