1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione

C36H28F6N6O8S2 — CID 146451673

IUPAC1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
SMILESCc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1.Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/2C18H14F3N3O4S/c2*1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h2*3-9H,1-2H3,(H,22,25,26)
InChIKeyHPYAYIGXULHBPV-UHFFFAOYSA-N
MW850.78 g/mol
LogP5.87
Rot. Bonds8

About 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione

1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 146451673) has the molecular formula C36H28F6N6O8S2 and a molecular weight of 850.78 g/mol. Its IUPAC name is 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID146451673
Molecular FormulaC36H28F6N6O8S2
Molecular Weight850.78 g/mol
Exact Mass850.13
IUPAC Name1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
SMILESCc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1.Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/2C18H14F3N3O4S/c2*1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h2*3-9H,1-2H3,(H,22,25,26)
InChIKeyHPYAYIGXULHBPV-UHFFFAOYSA-N
XLogP5.87
TPSA172.18 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.78
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione (CID 146451673) is 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione is Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1.Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HPYAYIGXULHBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14F3N3O4S/c2*1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h2*3-9H,1-2H3,(H,22,25,26).
What are the key properties of 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione?
1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 850.78 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 146451673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).