5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid

C7H6F3NO2S — CID 175968089

IUPAC5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESO=C(O)C1=CNC=C(SC(F)(F)F)C1
InChIInChI=1S/C7H6F3NO2S/c8-7(9,10)14-5-1-4(6(12)13)2-11-3-5/h2-3,11H,1H2,(H,12,13)
InChIKeyXZKLXDQYWJDSBS-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.04
Rot. Bonds2

About 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid

5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 175968089) has the molecular formula C7H6F3NO2S and a molecular weight of 225.19 g/mol. Its IUPAC name is 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID175968089
Molecular FormulaC7H6F3NO2S
Molecular Weight225.19 g/mol
Exact Mass225.01
IUPAC Name5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESO=C(O)C1=CNC=C(SC(F)(F)F)C1
InChIInChI=1S/C7H6F3NO2S/c8-7(9,10)14-5-1-4(6(12)13)2-11-3-5/h2-3,11H,1H2,(H,12,13)
InChIKeyXZKLXDQYWJDSBS-UHFFFAOYSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid (CID 175968089) is 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid is O=C(O)C1=CNC=C(SC(F)(F)F)C1.
What is the InChIKey of 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is XZKLXDQYWJDSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO2S/c8-7(9,10)14-5-1-4(6(12)13)2-11-3-5/h2-3,11H,1H2,(H,12,13).
What are the key properties of 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid?
5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 225.19 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 175968089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).