methyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate

C8H8BrNO2S — CID 178053827

IUPACmethyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Br)c1SC
InChIInChI=1S/C8H8BrNO2S/c1-12-8(11)5-3-10-4-6(9)7(5)13-2/h3-4H,1-2H3
InChIKeyQOKJCZKWAXIJST-UHFFFAOYSA-N
MW262.13 g/mol
LogP2.35
Rot. Bonds2

About methyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate

methyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate (PubChem CID 178053827) has the molecular formula C8H8BrNO2S and a molecular weight of 262.13 g/mol. Its IUPAC name is methyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate
PubChem CID178053827
Molecular FormulaC8H8BrNO2S
Molecular Weight262.13 g/mol
Exact Mass260.95
IUPAC Namemethyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Br)c1SC
InChIInChI=1S/C8H8BrNO2S/c1-12-8(11)5-3-10-4-6(9)7(5)13-2/h3-4H,1-2H3
InChIKeyQOKJCZKWAXIJST-UHFFFAOYSA-N
XLogP2.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methylsulfanylpyrimidine-5-carboxylate
CID 130484620
methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate
CID 130139687
methyl 5-hydroxy-4-methylpyridine-3-carboxylate
CID 130115769
4-methoxy-5-methoxycarbonylpyridine-3-carboxylic acid
CID 22019195
methyl 4-fluoropyridine-3-carboxylate
CID 46311150
methyl 5-bromo-2-iodopyridine-4-carboxylate
CID 91667368
methyl 5-bromo-2-chloropyridine-4-carboxylate
CID 26966728
methyl 6-bromopyrazine-2-carboxylate
CID 52988070
methyl 4-methylpyridine-3-carboxylate
CID 10877301
methyl 7-bromo-3H-imidazo[4,5-c]pyridine-2-carboxylate
CID 24903738
methyl 3-fluoro-4-methoxy-2-methylsulfanylbenzoate
CID 163198181
methyl 2,4-bis(methylsulfanyl)pyrimidine-5-carboxylate
CID 130206256

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate (CID 178053827) is methyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate is COC(=O)c1cncc(Br)c1SC.
What is the InChIKey of methyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate?
The InChIKey is QOKJCZKWAXIJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2S/c1-12-8(11)5-3-10-4-6(9)7(5)13-2/h3-4H,1-2H3.
What are the key properties of methyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate?
methyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate has a molecular weight of 262.13 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 178053827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).