3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid

C12H6ClF3N2O2S — CID 107063673

IUPAC3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2ccc(C(F)(F)F)cn2)c1Cl
InChIInChI=1S/C12H6ClF3N2O2S/c13-9-7(11(19)20)3-4-17-10(9)21-8-2-1-6(5-18-8)12(14,15)16/h1-5H,(H,19,20)
InChIKeyZACUUBJRXJNRIB-UHFFFAOYSA-N
MW334.71 g/mol
LogP4.00
Rot. Bonds3

About 3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid

3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid (PubChem CID 107063673) has the molecular formula C12H6ClF3N2O2S and a molecular weight of 334.71 g/mol. Its IUPAC name is 3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid
PubChem CID107063673
Molecular FormulaC12H6ClF3N2O2S
Molecular Weight334.71 g/mol
Exact Mass333.98
IUPAC Name3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2ccc(C(F)(F)F)cn2)c1Cl
InChIInChI=1S/C12H6ClF3N2O2S/c13-9-7(11(19)20)3-4-17-10(9)21-8-2-1-6(5-18-8)12(14,15)16/h1-5H,(H,19,20)
InChIKeyZACUUBJRXJNRIB-UHFFFAOYSA-N
XLogP4.00
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.71
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-pyrimidin-2-ylsulfanylpyridine-4-carboxylic acid
CID 107063696
3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid
CID 62648414
2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine
CID 55065185
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid
CID 115491188
2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid
CID 107063650
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]furan-2-carboxylic acid
CID 62206914
3,6-dichloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazine
CID 81038239
2-chloro-5-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine
CID 79076312
2,3,5-trichloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine
CID 102752250
3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 107063739
6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid
CID 107555126
[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4-pyridinyl]methanamine
CID 43528896

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid (CID 107063673) is 3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(Sc2ccc(C(F)(F)F)cn2)c1Cl.
What is the InChIKey of 3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid?
The InChIKey is ZACUUBJRXJNRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O2S/c13-9-7(11(19)20)3-4-17-10(9)21-8-2-1-6(5-18-8)12(14,15)16/h1-5H,(H,19,20).
What are the key properties of 3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid?
3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid has a molecular weight of 334.71 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 107063673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).