2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid

C7H4F3NO2S — CID 61301083

IUPAC2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SC(F)(F)F)c1
InChIInChI=1S/C7H4F3NO2S/c8-7(9,10)14-5-3-4(6(12)13)1-2-11-5/h1-3H,(H,12,13)
InChIKeyQRRTVKXSKYAIGM-UHFFFAOYSA-N
MW223.17 g/mol
LogP2.39
Rot. Bonds2

About 2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid

2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 61301083) has the molecular formula C7H4F3NO2S and a molecular weight of 223.17 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid
PubChem CID61301083
Molecular FormulaC7H4F3NO2S
Molecular Weight223.17 g/mol
Exact Mass222.99
IUPAC Name2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SC(F)(F)F)c1
InChIInChI=1S/C7H4F3NO2S/c8-7(9,10)14-5-3-4(6(12)13)1-2-11-5/h1-3H,(H,12,13)
InChIKeyQRRTVKXSKYAIGM-UHFFFAOYSA-N
XLogP2.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(trifluoromethyl)phenyl]sulfanylpyridine-4-carboxylic acid
CID 62648248
2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604
2-[2-(trifluoromethyl)phenyl]sulfanylpyridine-4-carboxylic acid
CID 62315096
2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid
CID 61300310
2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid
CID 55208597
4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid
CID 79554205
2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid
CID 82238192
2-(6-methylsulfanylpyrimidin-4-yl)sulfanylpyridine-4-carboxylic acid
CID 106972467
2-(6-chloropyridazin-3-yl)sulfanylpyridine-4-carboxylic acid
CID 61299738
2-(trifluoromethylsulfanyl)pyridine-4-carbonitrile
CID 75530554
2-(2-methylfuran-3-yl)sulfanylpyridine-4-carboxylic acid
CID 107779261
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid (CID 61301083) is 2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(SC(F)(F)F)c1.
What is the InChIKey of 2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is QRRTVKXSKYAIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2S/c8-7(9,10)14-5-3-4(6(12)13)1-2-11-5/h1-3H,(H,12,13).
What are the key properties of 2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid?
2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid has a molecular weight of 223.17 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 61301083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).