tert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate

C15H25NO2S — CID 13032563

IUPACtert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate
SMILESCCCCC1C=CN(C(=O)OC(C)(C)C)C(SC)=C1
InChIInChI=1S/C15H25NO2S/c1-6-7-8-12-9-10-16(13(11-12)19-5)14(17)18-15(2,3)4/h9-12H,6-8H2,1-5H3
InChIKeyUUKJZWFAZXYRTL-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.76
Rot. Bonds4

About tert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate

tert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate (PubChem CID 13032563) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is tert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate
PubChem CID13032563
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Nametert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate
SMILESCCCCC1C=CN(C(=O)OC(C)(C)C)C(SC)=C1
InChIInChI=1S/C15H25NO2S/c1-6-7-8-12-9-10-16(13(11-12)19-5)14(17)18-15(2,3)4/h9-12H,6-8H2,1-5H3
InChIKeyUUKJZWFAZXYRTL-UHFFFAOYSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate
CID 10538186
tert-butyl 4-butyl-1(4H)-pyridinecarboxylate
CID 10538187
Lithium tert-butyl 4-butyl-3,4-dihydropyridin-3-ide-1-carboxylate
CID 23691309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate (CID 13032563) is tert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate is CCCCC1C=CN(C(=O)OC(C)(C)C)C(SC)=C1.
What is the InChIKey of tert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate?
The InChIKey is UUKJZWFAZXYRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-6-7-8-12-9-10-16(13(11-12)19-5)14(17)18-15(2,3)4/h9-12H,6-8H2,1-5H3.
What are the key properties of tert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate?
tert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate has a molecular weight of 283.44 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 13032563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).