3-(tert-butylsulfanyl)pyridin-2-amine

• ChemBase ID: 23708
• Molecular Formular: C9H14N2S
• Molecular Mass: 182.28586
• Monoisotopic Mass: 182.08776946
• SMILES: c1cnc(c(c1)SC(C)(C)C)N
• Canonical SMILES: CC(Sc1cccnc1N)(C)C
• InChI: InChI=1S/C9H14N2S/c1-9(2,3)12-7-5-4-6-11-8(7)10/h4-6H,1-3H3,(H2,10,11)
• InChIKey: JBLSSTPVTVGUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylsulfanyl)pyridin-2-amine
• IUPAC Traditional name: 3-(tert-butylsulfanyl)pyridin-2-amine
• Synonyms: 3-tert-Butylsulfanyl-pyridin-2-ylamine; 3-tert-Butylsulfanyl-pyridin-2-ylamine

Database IDs

• CAS Number: 551950-47-1
• MDL Number: MFCD05663516
• PubChem SID: 160987015
• PubChem CID: 17750171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1491811
• LogD (pH = 7.4): 1.8637605
• Log P: 1.8919479
• Molar Refractivity: 55.6271 cm^3
• Polarizability: 20.989887 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H14N2S

DETAILS

Sigma Aldrich - ADE000271

Other Notes
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