2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid

C12H8BrNO2S — CID 2125330

IUPAC2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Sc1ccc(Br)cc1
InChIInChI=1S/C12H8BrNO2S/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)
InChIKeyVEGJCWLQSIOCCF-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.69
Rot. Bonds3

About 2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid

2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 2125330) has the molecular formula C12H8BrNO2S and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid
PubChem CID2125330
Molecular FormulaC12H8BrNO2S
Molecular Weight310.17 g/mol
Exact Mass308.95
IUPAC Name2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Sc1ccc(Br)cc1
InChIInChI=1S/C12H8BrNO2S/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)
InChIKeyVEGJCWLQSIOCCF-UHFFFAOYSA-N
XLogP3.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid (CID 2125330) is 2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid is O=C(O)c1cccnc1Sc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is VEGJCWLQSIOCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO2S/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16).
What are the key properties of 2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid?
2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 310.17 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2125330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).