6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid

C13H11BrN2O2S — CID 106903581

IUPAC6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESNc1ccc(SCc2cccc(C(=O)O)n2)c(Br)c1
InChIInChI=1S/C13H11BrN2O2S/c14-10-6-8(15)4-5-12(10)19-7-9-2-1-3-11(16-9)13(17)18/h1-6H,7,15H2,(H,17,18)
InChIKeyAFZNRIWQRWGXTJ-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.42
Rot. Bonds4

About 6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid

6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid (PubChem CID 106903581) has the molecular formula C13H11BrN2O2S and a molecular weight of 339.21 g/mol. Its IUPAC name is 6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
PubChem CID106903581
Molecular FormulaC13H11BrN2O2S
Molecular Weight339.21 g/mol
Exact Mass337.97
IUPAC Name6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESNc1ccc(SCc2cccc(C(=O)O)n2)c(Br)c1
InChIInChI=1S/C13H11BrN2O2S/c14-10-6-8(15)4-5-12(10)19-7-9-2-1-3-11(16-9)13(17)18/h1-6H,7,15H2,(H,17,18)
InChIKeyAFZNRIWQRWGXTJ-UHFFFAOYSA-N
XLogP3.42
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903508
methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903876
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765952
3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline
CID 82840673
6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106903570
1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 82840648
3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 82838568
3-bromo-4-(quinolin-8-ylmethylsulfanyl)aniline
CID 82841915
5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 82840690
1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea
CID 126519200
2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 82841964
6-(1,3-thiazol-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106903496

Frequently Asked Questions

What is the IUPAC name of 6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid (CID 106903581) is 6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid is Nc1ccc(SCc2cccc(C(=O)O)n2)c(Br)c1.
What is the InChIKey of 6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The InChIKey is AFZNRIWQRWGXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S/c14-10-6-8(15)4-5-12(10)19-7-9-2-1-3-11(16-9)13(17)18/h1-6H,7,15H2,(H,17,18).
What are the key properties of 6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid has a molecular weight of 339.21 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106903581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).