4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid

C12H7Br2NO2S — CID 115382255

IUPAC4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ccc(Br)cn1
InChIInChI=1S/C12H7Br2NO2S/c13-7-1-3-9(12(16)17)10(5-7)18-11-4-2-8(14)6-15-11/h1-6H,(H,16,17)
InChIKeyZUMZKLYWHDAUQL-UHFFFAOYSA-N
MW389.07 g/mol
LogP4.46
Rot. Bonds3

About 4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid

4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid (PubChem CID 115382255) has the molecular formula C12H7Br2NO2S and a molecular weight of 389.07 g/mol. Its IUPAC name is 4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
PubChem CID115382255
Molecular FormulaC12H7Br2NO2S
Molecular Weight389.07 g/mol
Exact Mass386.86
IUPAC Name4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ccc(Br)cn1
InChIInChI=1S/C12H7Br2NO2S/c13-7-1-3-9(12(16)17)10(5-7)18-11-4-2-8(14)6-15-11/h1-6H,(H,16,17)
InChIKeyZUMZKLYWHDAUQL-UHFFFAOYSA-N
XLogP4.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.07
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
CID 113298491
1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone
CID 82972470
4-bromo-2-(5-iodopyrimidin-2-yl)sulfanylbenzoic acid
CID 116648322
4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid
CID 115382335
4-bromo-2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 115382260
4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid
CID 115382289
4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid
CID 115382258
4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid
CID 113298489
2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112697
4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid
CID 115382265
2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 83206945
6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 55251280

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid (CID 115382255) is 4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid is O=C(O)c1ccc(Br)cc1Sc1ccc(Br)cn1.
What is the InChIKey of 4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is ZUMZKLYWHDAUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2NO2S/c13-7-1-3-9(12(16)17)10(5-7)18-11-4-2-8(14)6-15-11/h1-6H,(H,16,17).
What are the key properties of 4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid?
4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 389.07 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 115382255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).