methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate

C13H19NO2S — CID 107746223

IUPACmethyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CSC(C)C(C)C)nc1
InChIInChI=1S/C13H19NO2S/c1-9(2)10(3)17-8-12-6-5-11(7-14-12)13(15)16-4/h5-7,9-10H,8H2,1-4H3
InChIKeyGQNLHAXUOBNRSN-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.15
Rot. Bonds5

About methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate

methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate (PubChem CID 107746223) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate
PubChem CID107746223
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CSC(C)C(C)C)nc1
InChIInChI=1S/C13H19NO2S/c1-9(2)10(3)17-8-12-6-5-11(7-14-12)13(15)16-4/h5-7,9-10H,8H2,1-4H3
InChIKeyGQNLHAXUOBNRSN-UHFFFAOYSA-N
XLogP3.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-[[(2-hydroxy-3-methylbutyl)amino]methyl]pyridine-3-carboxylate
CID 113492195
methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate
CID 82715949
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032
methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate
CID 114232879
methyl 6-(3-aminopropyl)pyridine-3-carboxylate
CID 57039015
methyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate
CID 107746781
methyl 6-(1-hydroxy-2-methylpropyl)pyridine-3-carboxylate
CID 146650272
methyl 6-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]pyridine-3-carboxylate
CID 103189691
methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate
CID 115359742
methyl 6-[(2-methylprop-2-enylamino)methyl]pyridine-3-carboxylate
CID 114616881

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate (CID 107746223) is methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate is COC(=O)c1ccc(CSC(C)C(C)C)nc1.
What is the InChIKey of methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate?
The InChIKey is GQNLHAXUOBNRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9(2)10(3)17-8-12-6-5-11(7-14-12)13(15)16-4/h5-7,9-10H,8H2,1-4H3.
What are the key properties of methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate?
methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate has a molecular weight of 253.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate is sourced from PubChem (CID 107746223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).