methyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate

C13H19NO4S — CID 107746781

IUPACmethyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CS(=O)(=O)CCC(C)C)nc1
InChIInChI=1S/C13H19NO4S/c1-10(2)6-7-19(16,17)9-12-5-4-11(8-14-12)13(15)18-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyQEZZDLADRDJSEI-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.83
Rot. Bonds6

About methyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate

methyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate (PubChem CID 107746781) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate
PubChem CID107746781
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CS(=O)(=O)CCC(C)C)nc1
InChIInChI=1S/C13H19NO4S/c1-10(2)6-7-19(16,17)9-12-5-4-11(8-14-12)13(15)18-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyQEZZDLADRDJSEI-UHFFFAOYSA-N
XLogP1.83
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate (CID 107746781) is methyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate is COC(=O)c1ccc(CS(=O)(=O)CCC(C)C)nc1.
What is the InChIKey of methyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate?
The InChIKey is QEZZDLADRDJSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-10(2)6-7-19(16,17)9-12-5-4-11(8-14-12)13(15)18-3/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of methyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate?
methyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate is sourced from PubChem (CID 107746781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).