2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid

C24H21F3O3S — CID 10049221

IUPAC2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C24H21F3O3S/c1-15-3-4-18(17-5-7-20(8-6-17)24(25,26)27)12-19(15)14-31-21-9-10-22(16(2)11-21)30-13-23(28)29/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyIUGGVZLWXIHYRZ-UHFFFAOYSA-N
MW446.49 g/mol
LogP6.74
Rot. Bonds7

About 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10049221) has the molecular formula C24H21F3O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10049221
Molecular FormulaC24H21F3O3S
Molecular Weight446.49 g/mol
Exact Mass446.12
IUPAC Name2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C24H21F3O3S/c1-15-3-4-18(17-5-7-20(8-6-17)24(25,26)27)12-19(15)14-31-21-9-10-22(16(2)11-21)30-13-23(28)29/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyIUGGVZLWXIHYRZ-UHFFFAOYSA-N
XLogP6.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid (CID 10049221) is 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid is Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is IUGGVZLWXIHYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O3S/c1-15-3-4-18(17-5-7-20(8-6-17)24(25,26)27)12-19(15)14-31-21-9-10-22(16(2)11-21)30-13-23(28)29/h3-12H,13-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 446.49 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10049221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).