11-azidoundecane-1-thiol

• ChemBase ID: 144206
• Molecular Formular: C11H23N3S
• Molecular Mass: 229.38542
• Monoisotopic Mass: 229.16126875
• SMILES: C(CCCCCN=[N+]=[N-])CCCCCS
• Canonical SMILES: SCCCCCCCCCCCN=[N+]=[N-]
• InChI: InChI=1S/C11H23N3S/c12-14-13-10-8-6-4-2-1-3-5-7-9-11-15/h15H,1-11H2
• InChIKey: YXXLZBNUURBJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-azidoundecane-1-thiol
• IUPAC Traditional name: 11-azidoundecane-1-thiol
• Synonyms: 11-Azido-1-undecanethiol

Database IDs

• CAS Number: 668420-70-0
• MDL Number: MFCD18632571
• PubChem SID: 162238423
• PubChem CID: 71311045

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 4.438284
• LogD (pH = 7.4): 4.437655
• Log P: 4.5523376
• Molar Refractivity: 68.5917 cm^3
• Polarizability: 26.300478 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 10.200824
• H Acceptors: 2

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.962 g/mL at 25 °C
• Refractive Index: n20/D 1.482

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Linear Formula: N3CH2(CH2)9CH2SH

DETAILS

Sigma Aldrich - 711152

Packaging
100 mg in glass bottle