methyl 6-tert-butylsulfanylpyridine-3-carboxylate

C11H15NO2S — CID 102546899

IUPACmethyl 6-tert-butylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(SC(C)(C)C)nc1
InChIInChI=1S/C11H15NO2S/c1-11(2,3)15-9-6-5-8(7-12-9)10(13)14-4/h5-7H,1-4H3
InChIKeyRAWBTESGQWCTJR-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.76
Rot. Bonds2

About methyl 6-tert-butylsulfanylpyridine-3-carboxylate

methyl 6-tert-butylsulfanylpyridine-3-carboxylate (PubChem CID 102546899) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is methyl 6-tert-butylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-tert-butylsulfanylpyridine-3-carboxylate
PubChem CID102546899
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namemethyl 6-tert-butylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(SC(C)(C)C)nc1
InChIInChI=1S/C11H15NO2S/c1-11(2,3)15-9-6-5-8(7-12-9)10(13)14-4/h5-7H,1-4H3
InChIKeyRAWBTESGQWCTJR-UHFFFAOYSA-N
XLogP2.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-methylsulfanylpyridine-3-carboxylate
CID 901959
methyl 6-phenylsulfanylpyridine-3-carboxylate
CID 54238786
6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
CID 79629157
methyl 2-tert-butylpyrimidine-5-carboxylate
CID 11446870
ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate
CID 66116248
methyl 6-(trideuteriomethyl)pyridine-3-carboxylate
CID 59327576
methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate
CID 115359742
6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
CID 43617633
methyl 6-(oxomethyl)pyridine-3-carboxylate;nickel;praseodymium
CID 20707169
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
6-(6-methoxycarbonylpyrazin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 66455882

Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butylsulfanylpyridine-3-carboxylate?
The IUPAC name of methyl 6-tert-butylsulfanylpyridine-3-carboxylate (CID 102546899) is methyl 6-tert-butylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-tert-butylsulfanylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-tert-butylsulfanylpyridine-3-carboxylate is COC(=O)c1ccc(SC(C)(C)C)nc1.
What is the InChIKey of methyl 6-tert-butylsulfanylpyridine-3-carboxylate?
The InChIKey is RAWBTESGQWCTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-11(2,3)15-9-6-5-8(7-12-9)10(13)14-4/h5-7H,1-4H3.
What are the key properties of methyl 6-tert-butylsulfanylpyridine-3-carboxylate?
methyl 6-tert-butylsulfanylpyridine-3-carboxylate has a molecular weight of 225.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-tert-butylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 102546899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).