1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine

C₁₃H₂₃NS — CID 139428056

About 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine

1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine (PubChem CID 139428056) has the molecular formula C₁₃H₂₃NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine.

Molecular Properties

• Compound Name: 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine
• PubChem CID: 139428056
• Molecular Formula: C₁₃H₂₃NS
• Molecular Weight: 225.40 g/mol
• Exact Mass: 225.16
• IUPAC Name: 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine
• SMILES: CSC(C)CC1=CC=CN(C(C)(C)C)C1
• InChI: InChI=1S/C13H23NS/c1-11(15-5)9-12-7-6-8-14(10-12)13(2,3)4/h6-8,11H,9-10H2,1-5H3
• InChIKey: BFPQFBNDRPTECJ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	225.40
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine?

The IUPAC name of 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine (CID 139428056) is 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine.

What is the SMILES notation for 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine?

The canonical SMILES for 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine is CSC(C)CC1=CC=CN(C(C)(C)C)C1.

What is the InChIKey of 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine?

The InChIKey is BFPQFBNDRPTECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-11(15-5)9-12-7-6-8-14(10-12)13(2,3)4/h6-8,11H,9-10H2,1-5H3.

What are the key properties of 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine?

1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine has a molecular weight of 225.40 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine is sourced from PubChem (CID 139428056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139428056 — identifiers, structure, computed properties (public domain)

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