methyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate

C13H18N2O2S — CID 134424082

IUPACmethyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C)c(SN2CCCCC2)n1
InChIInChI=1S/C13H18N2O2S/c1-10-6-7-11(13(16)17-2)14-12(10)18-15-8-4-3-5-9-15/h6-7H,3-5,8-9H2,1-2H3
InChIKeyCYQHPBFWUBPEFW-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.67
Rot. Bonds3

About methyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate

methyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate (PubChem CID 134424082) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate
PubChem CID134424082
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C)c(SN2CCCCC2)n1
InChIInChI=1S/C13H18N2O2S/c1-10-6-7-11(13(16)17-2)14-12(10)18-15-8-4-3-5-9-15/h6-7H,3-5,8-9H2,1-2H3
InChIKeyCYQHPBFWUBPEFW-UHFFFAOYSA-N
XLogP2.67
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate?
The IUPAC name of methyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate (CID 134424082) is methyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate is COC(=O)c1ccc(C)c(SN2CCCCC2)n1.
What is the InChIKey of methyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate?
The InChIKey is CYQHPBFWUBPEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10-6-7-11(13(16)17-2)14-12(10)18-15-8-4-3-5-9-15/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of methyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate?
methyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate has a molecular weight of 266.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-6-piperidin-1-ylsulfanylpyridine-2-carboxylate is sourced from PubChem (CID 134424082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).