3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid

C7H4F3NO2S — CID 139597666

IUPAC3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(C(F)(F)F)cc1S
InChIInChI=1S/C7H4F3NO2S/c8-7(9,10)3-1-4(14)5(6(12)13)11-2-3/h1-2,14H,(H,12,13)
InChIKeyWLHJFEWYFFQXFQ-UHFFFAOYSA-N
MW223.17 g/mol
LogP2.09
Rot. Bonds1

About 3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid

3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 139597666) has the molecular formula C7H4F3NO2S and a molecular weight of 223.17 g/mol. Its IUPAC name is 3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID139597666
Molecular FormulaC7H4F3NO2S
Molecular Weight223.17 g/mol
Exact Mass222.99
IUPAC Name3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(C(F)(F)F)cc1S
InChIInChI=1S/C7H4F3NO2S/c8-7(9,10)3-1-4(14)5(6(12)13)11-2-3/h1-2,14H,(H,12,13)
InChIKeyWLHJFEWYFFQXFQ-UHFFFAOYSA-N
XLogP2.09
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid (CID 139597666) is 3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid is O=C(O)c1ncc(C(F)(F)F)cc1S.
What is the InChIKey of 3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is WLHJFEWYFFQXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2S/c8-7(9,10)3-1-4(14)5(6(12)13)11-2-3/h1-2,14H,(H,12,13).
What are the key properties of 3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid?
3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 223.17 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 139597666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).