3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid

C11H7BrN2O2S — CID 82802851

IUPAC3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2cnccn2)c(Br)c1
InChIInChI=1S/C11H7BrN2O2S/c12-8-5-7(11(15)16)1-2-9(8)17-10-6-13-3-4-14-10/h1-6H,(H,15,16)
InChIKeyNYYUSOKJBBZHOH-UHFFFAOYSA-N
MW311.16 g/mol
LogP3.09
Rot. Bonds3

About 3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid

3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid (PubChem CID 82802851) has the molecular formula C11H7BrN2O2S and a molecular weight of 311.16 g/mol. Its IUPAC name is 3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid
PubChem CID82802851
Molecular FormulaC11H7BrN2O2S
Molecular Weight311.16 g/mol
Exact Mass309.94
IUPAC Name3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2cnccn2)c(Br)c1
InChIInChI=1S/C11H7BrN2O2S/c12-8-5-7(11(15)16)1-2-9(8)17-10-6-13-3-4-14-10/h1-6H,(H,15,16)
InChIKeyNYYUSOKJBBZHOH-UHFFFAOYSA-N
XLogP3.09
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid
CID 80557178
3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid
CID 63514210
(1R)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanol
CID 78951642
(1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine
CID 63380539
1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone
CID 63697289
3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 82802076
3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
CID 82802855
5-nitro-6-pyrazin-2-ylsulfanylpyridine-3-carboxylic acid
CID 81438978
3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 82802960
5-bromo-N'-hydroxy-2-pyrazin-2-ylsulfanylbenzenecarboximidamide
CID 137004433
3-bromo-4-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107757940
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid?
The IUPAC name of 3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid (CID 82802851) is 3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid?
The canonical SMILES for 3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid is O=C(O)c1ccc(Sc2cnccn2)c(Br)c1.
What is the InChIKey of 3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid?
The InChIKey is NYYUSOKJBBZHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O2S/c12-8-5-7(11(15)16)1-2-9(8)17-10-6-13-3-4-14-10/h1-6H,(H,15,16).
What are the key properties of 3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid?
3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid has a molecular weight of 311.16 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 82802851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).