ethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate

C12H17NO2S — CID 59297068

IUPACethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)SC)cnc1C
InChIInChI=1S/C12H17NO2S/c1-5-15-12(14)11-6-10(9(3)16-4)7-13-8(11)2/h6-7,9H,5H2,1-4H3
InChIKeyWBUHXOYPACWZOF-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.99
Rot. Bonds4

About ethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate

ethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate (PubChem CID 59297068) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is ethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate
PubChem CID59297068
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Nameethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)SC)cnc1C
InChIInChI=1S/C12H17NO2S/c1-5-15-12(14)11-6-10(9(3)16-4)7-13-8(11)2/h6-7,9H,5H2,1-4H3
InChIKeyWBUHXOYPACWZOF-UHFFFAOYSA-N
XLogP2.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-cyano-2-methylpyridine-3-carboxylate
CID 14898892
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
2-ethylbutyl 5-amino-2-methylpyridine-3-carboxylate
CID 82930895
ethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate
CID 155385650
ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
ethyl 5-ethyl-2-methyl-6-propylpyridine-3-carboxylate
CID 112561934
diethyl 5-propylpyridine-2,3-dicarboxylate
CID 14097634
ethyl 6-bromo-3-methylpyridazine-4-carboxylate
CID 162520168
ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
CID 12901694
(1-amino-1-oxopropan-2-yl) 5-amino-2-methylpyridine-3-carboxylate
CID 61321689
ethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate
CID 175365234
ethyl 4-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102972473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate (CID 59297068) is ethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C(C)SC)cnc1C.
What is the InChIKey of ethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate?
The InChIKey is WBUHXOYPACWZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-5-15-12(14)11-6-10(9(3)16-4)7-13-8(11)2/h6-7,9H,5H2,1-4H3.
What are the key properties of ethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate?
ethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate has a molecular weight of 239.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(1-methylsulfanylethyl)pyridine-3-carboxylate is sourced from PubChem (CID 59297068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).