N-(2-azidoethyl)-2-(tert-butylsulfanyl)acetamide

• ChemBase ID: 248803
• Molecular Formular: C8H16N4OS
• Molecular Mass: 216.30384
• Monoisotopic Mass: 216.10448215
• SMILES: [N+](=[N-])=NCCNC(=O)CSC(C)(C)C
• Canonical SMILES: [N-]=[N+]=NCCNC(=O)CSC(C)(C)C
• InChI: InChI=1S/C8H16N4OS/c1-8(2,3)14-6-7(13)10-4-5-11-12-9/h4-6H2,1-3H3,(H,10,13)
• InChIKey: AOTBNSPMRDACRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-azidoethyl)-2-(tert-butylsulfanyl)acetamide
• IUPAC Traditional name: N-(2-azidoethyl)-2-(tert-butylsulfanyl)acetamide
• Synonyms: N-(2-azidoethyl)-2-(tert-butylsulfanyl)acetamide

Database IDs

• MDL Number: MFCD14638592
• PubChem SID: 164304713
• PubChem CID: 61342498

CALCULATED PROPERTIES

• Acid pKa: 15.497492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5657849
• LogD (pH = 7.4): 0.5657849
• Log P: 0.67983055
• Molar Refractivity: 58.3808 cm^3
• Polarizability: 22.035072 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.243

Product Information

• Purity: 95%