ethyl 5-methylsulfanylpyridine-2-carboxylate

C9H11NO2S — CID 58540699

IUPACethyl 5-methylsulfanylpyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(SC)cn1
InChIInChI=1S/C9H11NO2S/c1-3-12-9(11)8-5-4-7(13-2)6-10-8/h4-6H,3H2,1-2H3
InChIKeyGXEDKSJHAUHXSH-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.98
Rot. Bonds3

About ethyl 5-methylsulfanylpyridine-2-carboxylate

ethyl 5-methylsulfanylpyridine-2-carboxylate (PubChem CID 58540699) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is ethyl 5-methylsulfanylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methylsulfanylpyridine-2-carboxylate
PubChem CID58540699
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Nameethyl 5-methylsulfanylpyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(SC)cn1
InChIInChI=1S/C9H11NO2S/c1-3-12-9(11)8-5-4-7(13-2)6-10-8/h4-6H,3H2,1-2H3
InChIKeyGXEDKSJHAUHXSH-UHFFFAOYSA-N
XLogP1.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-fluoropyridine-2-carboxylate
CID 10986675
1-(5-methylsulfanyl-2-pyridinyl)propan-1-one
CID 68711933
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
ethyl 5-(4-methylanilino)pyridine-2-carboxylate
CID 155674301
ethyl 5-(2-aminopropyl)pyridine-2-carboxylate
CID 15067117
ethyl 4-methylpyridine-2-carboxylate;ethyl 5-methylpyridine-2-carboxylate
CID 158456566
ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700515
5-ethoxycarbonylpyrazine-2-carboxylate
CID 86656579
ethyl pyridine-2-carboxylate
CID 17307
ethyl 5-chloro-4-methylpyridine-2-carboxylate
CID 13481444
ethyl 5-phenylmethoxypyridine-2-carboxylate
CID 66626531
ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate
CID 165343866

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methylsulfanylpyridine-2-carboxylate?
The IUPAC name of ethyl 5-methylsulfanylpyridine-2-carboxylate (CID 58540699) is ethyl 5-methylsulfanylpyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-methylsulfanylpyridine-2-carboxylate?
The canonical SMILES for ethyl 5-methylsulfanylpyridine-2-carboxylate is CCOC(=O)c1ccc(SC)cn1.
What is the InChIKey of ethyl 5-methylsulfanylpyridine-2-carboxylate?
The InChIKey is GXEDKSJHAUHXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-3-12-9(11)8-5-4-7(13-2)6-10-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-methylsulfanylpyridine-2-carboxylate?
ethyl 5-methylsulfanylpyridine-2-carboxylate has a molecular weight of 197.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methylsulfanylpyridine-2-carboxylate is sourced from PubChem (CID 58540699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).