[2-(tert-butylsulfanyl)pyridin-4-yl]methanamine

• ChemBase ID: 248047
• Molecular Formular: C10H16N2S
• Molecular Mass: 196.31244
• Monoisotopic Mass: 196.10341952
• SMILES: c1(nccc(c1)CN)SC(C)(C)C
• Canonical SMILES: NCc1ccnc(c1)SC(C)(C)C
• InChI: InChI=1S/C10H16N2S/c1-10(2,3)13-9-6-8(7-11)4-5-12-9/h4-6H,7,11H2,1-3H3
• InChIKey: BJIGFWPLNXTUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(tert-butylsulfanyl)pyridin-4-yl]methanamine
• IUPAC Traditional name: [2-(tert-butylsulfanyl)pyridin-4-yl]methanamine
• Synonyms: [2-(tert-butylsulfanyl)pyridin-4-yl]methanamine

Database IDs

• MDL Number: MFCD12191888
• PubChem SID: 164303957
• PubChem CID: 43528775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1043514
• LogD (pH = 7.4): 0.051460713
• Log P: 1.8466423
• Molar Refractivity: 59.4001 cm^3
• Polarizability: 23.237307 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.973

Product Information

• Purity: 95%