N-[3-(tert-butylsulfanyl)pyridin-4-yl]-2,2-dimethylpropanamide

• ChemBase ID: 23713
• Molecular Formular: C14H22N2OS
• Molecular Mass: 266.40228
• Monoisotopic Mass: 266.14528433
• SMILES: c1cncc(c1NC(=O)C(C)(C)C)SC(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccncc1SC(C)(C)C
• InChI: InChI=1S/C14H22N2OS/c1-13(2,3)12(17)16-10-7-8-15-9-11(10)18-14(4,5)6/h7-9H,1-6H3,(H,15,16,17)
• InChIKey: KIMOHBIXACBJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(tert-butylsulfanyl)pyridin-4-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[3-(tert-butylsulfanyl)pyridin-4-yl]-2,2-dimethylpropanamide
• Synonyms: N-(3-tert-Butylsulfanyl-pyridin-4-yl)-2,2-dimethyl-propionamide; N-(3-tert-Butylsulfanyl-pyridin-4-yl)-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 766557-59-9
• MDL Number: MFCD06659006
• PubChem SID: 160987020
• PubChem CID: 17998784

CALCULATED PROPERTIES

• Acid pKa: 12.540923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.019445
• LogD (pH = 7.4): 3.1614113
• Log P: 3.1636631
• Molar Refractivity: 79.1786 cm^3
• Polarizability: 30.251406 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C14H22N2OS

DETAILS

Sigma Aldrich - ADE000289

Other Notes
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