5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid

C11H14BrNO2S — CID 107747337

IUPAC5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid
SMILESCCC(C)CSc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C11H14BrNO2S/c1-3-7(2)6-16-10-9(11(14)15)4-8(12)5-13-10/h4-5,7H,3,6H2,1-2H3,(H,14,15)
InChIKeyPDMPCFRCSQFLFM-UHFFFAOYSA-N
MW304.21 g/mol
LogP3.68
Rot. Bonds5

About 5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid

5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 107747337) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid
PubChem CID107747337
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid
SMILESCCC(C)CSc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C11H14BrNO2S/c1-3-7(2)6-16-10-9(11(14)15)4-8(12)5-13-10/h4-5,7H,3,6H2,1-2H3,(H,14,15)
InChIKeyPDMPCFRCSQFLFM-UHFFFAOYSA-N
XLogP3.68
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(2-methylbutylsulfanyl)pyridin-3-amine
CID 107748063
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 116686660
5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 65038907
5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid
CID 107747326
5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62000232
5-bromo-2-(1-phenylpropylamino)pyridine-3-carboxylic acid
CID 63539534
5-bromo-2-(diethylamino)pyridine-3-carboxylic acid
CID 59700072
5-bromo-2-[2-(dimethylamino)propylamino]pyridine-3-carboxylic acid
CID 62000794
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79713622
5-bromo-2-(1,3-oxazol-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 106921120
1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 107747320

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid (CID 107747337) is 5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid is CCC(C)CSc1ncc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is PDMPCFRCSQFLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-3-7(2)6-16-10-9(11(14)15)4-8(12)5-13-10/h4-5,7H,3,6H2,1-2H3,(H,14,15).
What are the key properties of 5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid?
5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 304.21 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 107747337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).