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

C12H6ClF3N2O2S — CID 2773910

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Sc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6ClF3N2O2S/c13-8-4-6(12(14,15)16)5-18-10(8)21-9-7(11(19)20)2-1-3-17-9/h1-5H,(H,19,20)
InChIKeyVLGROHDCHOAOOQ-UHFFFAOYSA-N
MW334.71 g/mol
LogP4.00
Rot. Bonds3

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

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylic acid (PubChem CID 2773910) has the molecular formula C12H6ClF3N2O2S and a molecular weight of 334.71 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylic acid
PubChem CID2773910
Molecular FormulaC12H6ClF3N2O2S
Molecular Weight334.71 g/mol
Exact Mass333.98
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Sc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6ClF3N2O2S/c13-8-4-6(12(14,15)16)5-18-10(8)21-9-7(11(19)20)2-1-3-17-9/h1-5H,(H,19,20)
InChIKeyVLGROHDCHOAOOQ-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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylic acid (CID 2773910) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1Sc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is VLGROHDCHOAOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O2S/c13-8-4-6(12(14,15)16)5-18-10(8)21-9-7(11(19)20)2-1-3-17-9/h1-5H,(H,19,20).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylic acid?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-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 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 2773910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).