2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid

C11H12F3NO2S — CID 79629137

IUPAC2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCC(C)(CSc1ccc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C11H12F3NO2S/c1-10(2,9(16)17)6-18-8-4-3-7(5-15-8)11(12,13)14/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyIVOGTUUEQBJYPU-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.30
Rot. Bonds4

About 2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid

2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 79629137) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID79629137
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCC(C)(CSc1ccc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C11H12F3NO2S/c1-10(2,9(16)17)6-18-8-4-3-7(5-15-8)11(12,13)14/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyIVOGTUUEQBJYPU-UHFFFAOYSA-N
XLogP3.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 65253161
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 47134968
N-(2-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 47111305
2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanamide
CID 63035550
2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
CID 64711456
N-ethyl-N-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 78796903
1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 43802341
3-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]propanoic acid
CID 119140122
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
CID 55180135
5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid
CID 80724856
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal
CID 14347987
N-methyl-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 134005894

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (CID 79629137) is 2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is CC(C)(CSc1ccc(C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is IVOGTUUEQBJYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-10(2,9(16)17)6-18-8-4-3-7(5-15-8)11(12,13)14/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 279.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 79629137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).