2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid

C12H6BrF3N2O2S — CID 79873680

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)nc1Sc1ccc(Br)cn1
InChIInChI=1S/C12H6BrF3N2O2S/c13-6-1-4-9(17-5-6)21-10-7(11(19)20)2-3-8(18-10)12(14,15)16/h1-5H,(H,19,20)
InChIKeyZDLQRBBNWDHPJQ-UHFFFAOYSA-N
MW379.16 g/mol
LogP4.11
Rot. Bonds3

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 79873680) has the molecular formula C12H6BrF3N2O2S and a molecular weight of 379.16 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID79873680
Molecular FormulaC12H6BrF3N2O2S
Molecular Weight379.16 g/mol
Exact Mass377.93
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)nc1Sc1ccc(Br)cn1
InChIInChI=1S/C12H6BrF3N2O2S/c13-6-1-4-9(17-5-6)21-10-7(11(19)20)2-3-8(18-10)12(14,15)16/h1-5H,(H,19,20)
InChIKeyZDLQRBBNWDHPJQ-UHFFFAOYSA-N
XLogP4.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.16
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 79873680) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(C(F)(F)F)nc1Sc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is ZDLQRBBNWDHPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3N2O2S/c13-6-1-4-9(17-5-6)21-10-7(11(19)20)2-3-8(18-10)12(14,15)16/h1-5H,(H,19,20).
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 379.16 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79873680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).