2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid

C12H8F3NO2S2 — CID 19257220

IUPAC2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCSc1nc(-c2cccs2)cc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H8F3NO2S2/c1-19-10-9(11(17)18)6(12(13,14)15)5-7(16-10)8-3-2-4-20-8/h2-5H,1H3,(H,17,18)
InChIKeyDVRKQKKOLQAIOK-UHFFFAOYSA-N
MW319.33 g/mol
LogP4.25
Rot. Bonds3

About 2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid

2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 19257220) has the molecular formula C12H8F3NO2S2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID19257220
Molecular FormulaC12H8F3NO2S2
Molecular Weight319.33 g/mol
Exact Mass318.99
IUPAC Name2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCSc1nc(-c2cccs2)cc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H8F3NO2S2/c1-19-10-9(11(17)18)6(12(13,14)15)5-7(16-10)8-3-2-4-20-8/h2-5H,1H3,(H,17,18)
InChIKeyDVRKQKKOLQAIOK-UHFFFAOYSA-N
XLogP4.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid (CID 19257220) is 2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid is CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is DVRKQKKOLQAIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S2/c1-19-10-9(11(17)18)6(12(13,14)15)5-7(16-10)8-3-2-4-20-8/h2-5H,1H3,(H,17,18).
What are the key properties of 2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid?
2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 319.33 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 19257220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).