5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C8H6F3NO4S — CID 155822310

IUPAC5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(S)cn1
InChIInChI=1S/C6H5NO2S.C2HF3O2/c8-6(9)5-2-1-4(10)3-7-5;3-2(4,5)1(6)7/h1-3,10H,(H,8,9);(H,6,7)
InChIKeyIKBOAVUQBDIIKK-UHFFFAOYSA-N
MW269.20 g/mol
LogP1.70
Rot. Bonds1

About 5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155822310) has the molecular formula C8H6F3NO4S and a molecular weight of 269.20 g/mol. Its IUPAC name is 5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155822310
Molecular FormulaC8H6F3NO4S
Molecular Weight269.20 g/mol
Exact Mass269.00
IUPAC Name5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(S)cn1
InChIInChI=1S/C6H5NO2S.C2HF3O2/c8-6(9)5-2-1-4(10)3-7-5;3-2(4,5)1(6)7/h1-3,10H,(H,8,9);(H,6,7)
InChIKeyIKBOAVUQBDIIKK-UHFFFAOYSA-N
XLogP1.70
TPSA87.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155822310) is 5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(S)cn1.
What is the InChIKey of 5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IKBOAVUQBDIIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S.C2HF3O2/c8-6(9)5-2-1-4(10)3-7-5;3-2(4,5)1(6)7/h1-3,10H,(H,8,9);(H,6,7).
What are the key properties of 5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 269.20 g/mol, XLogP of 1.70, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylpyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155822310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).