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

C9H7BrF3NO2S — CID 106795831

IUPAC3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H7BrF3NO2S/c10-5-3-6(9(11,12)13)8(14-4-5)17-2-1-7(15)16/h3-4H,1-2H2,(H,15,16)
InChIKeyJZSTWVKJOFXWJG-UHFFFAOYSA-N
MW330.13 g/mol
LogP3.43
Rot. Bonds4

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

3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 106795831) has the molecular formula C9H7BrF3NO2S and a molecular weight of 330.13 g/mol. Its IUPAC name is 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID106795831
Molecular FormulaC9H7BrF3NO2S
Molecular Weight330.13 g/mol
Exact Mass328.93
IUPAC Name3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H7BrF3NO2S/c10-5-3-6(9(11,12)13)8(14-4-5)17-2-1-7(15)16/h3-4H,1-2H2,(H,15,16)
InChIKeyJZSTWVKJOFXWJG-UHFFFAOYSA-N
XLogP3.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 106796775
3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid
CID 63873190
2-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxyacetic acid
CID 90900248
2-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butanoic acid
CID 106797344
2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone
CID 159268309
3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 61373345
1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid
CID 106796777
3-amino-2-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]propan-1-ol
CID 106796928
3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid
CID 116852893
2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine
CID 106796826
4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridin-3-amine
CID 106796767
2-[2-[2-[2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethanol
CID 134489175

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (CID 106795831) is 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is O=C(O)CCSc1ncc(Br)cc1C(F)(F)F.
What is the InChIKey of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is JZSTWVKJOFXWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2S/c10-5-3-6(9(11,12)13)8(14-4-5)17-2-1-7(15)16/h3-4H,1-2H2,(H,15,16).
What are the key properties of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 330.13 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 106795831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).