2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid

C21H23F3O3S2 — CID 66670803

IUPAC2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid
SMILESCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(SCC(=O)O)c(C)c1
InChIInChI=1S/C21H23F3O3S2/c1-3-15(11-27-17-6-4-16(5-7-17)21(22,23)24)12-28-18-8-9-19(14(2)10-18)29-13-20(25)26/h4-10,15H,3,11-13H2,1-2H3,(H,25,26)
InChIKeyDPRSEKVMPSZEDD-UHFFFAOYSA-N
MW444.54 g/mol
LogP6.39
Rot. Bonds10

About 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid

2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid (PubChem CID 66670803) has the molecular formula C21H23F3O3S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid
PubChem CID66670803
Molecular FormulaC21H23F3O3S2
Molecular Weight444.54 g/mol
Exact Mass444.10
IUPAC Name2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid
SMILESCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(SCC(=O)O)c(C)c1
InChIInChI=1S/C21H23F3O3S2/c1-3-15(11-27-17-6-4-16(5-7-17)21(22,23)24)12-28-18-8-9-19(14(2)10-18)29-13-20(25)26/h4-10,15H,3,11-13H2,1-2H3,(H,25,26)
InChIKeyDPRSEKVMPSZEDD-UHFFFAOYSA-N
XLogP6.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid (CID 66670803) is 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid is CCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(SCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid?
The InChIKey is DPRSEKVMPSZEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O3S2/c1-3-15(11-27-17-6-4-16(5-7-17)21(22,23)24)12-28-18-8-9-19(14(2)10-18)29-13-20(25)26/h4-10,15H,3,11-13H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid?
2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid has a molecular weight of 444.54 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 66670803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).