2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid

C15H19F3O2S — CID 162584243

IUPAC2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid
SMILESCC(C)(CC(C)(C)C(=O)O)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3O2S/c1-13(2,12(19)20)9-14(3,4)21-11-7-5-10(6-8-11)15(16,17)18/h5-8H,9H2,1-4H3,(H,19,20)
InChIKeyDYLGNTMZUGUJLX-UHFFFAOYSA-N
MW320.38 g/mol
LogP5.08
Rot. Bonds5

About 2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid

2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid (PubChem CID 162584243) has the molecular formula C15H19F3O2S and a molecular weight of 320.38 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid
PubChem CID162584243
Molecular FormulaC15H19F3O2S
Molecular Weight320.38 g/mol
Exact Mass320.11
IUPAC Name2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid
SMILESCC(C)(CC(C)(C)C(=O)O)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3O2S/c1-13(2,12(19)20)9-14(3,4)21-11-7-5-10(6-8-11)15(16,17)18/h5-8H,9H2,1-4H3,(H,19,20)
InChIKeyDYLGNTMZUGUJLX-UHFFFAOYSA-N
XLogP5.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.38
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 62397044
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid
CID 170564928
4,4-difluoro-2,2-dimethyl-4-(4-propan-2-ylphenyl)butanoic acid
CID 65297789
2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 79629137
3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117414551
3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 83402778
2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid
CID 63705318
2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
CID 122126838
S-[4-(trifluoromethyl)phenyl] carbamothioate
CID 14601968
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
CID 55106534
2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid
CID 177150300

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid?
The IUPAC name of 2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid (CID 162584243) is 2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid.
What is the SMILES notation for 2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid?
The canonical SMILES for 2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid is CC(C)(CC(C)(C)C(=O)O)Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid?
The InChIKey is DYLGNTMZUGUJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2S/c1-13(2,12(19)20)9-14(3,4)21-11-7-5-10(6-8-11)15(16,17)18/h5-8H,9H2,1-4H3,(H,19,20).
What are the key properties of 2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid?
2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid has a molecular weight of 320.38 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid is sourced from PubChem (CID 162584243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).