12-[(11-cyanoundecyl)disulfanyl]dodecanenitrile

• ChemBase ID: 142896
• Molecular Formular: C24H44N2S2
• Molecular Mass: 424.74956
• Monoisotopic Mass: 424.29459142
• SMILES: C(CCCCCC#N)CCCCCSSCCCCCCCCCCCC#N
• Canonical SMILES: N#CCCCCCCCCCCCSSCCCCCCCCCCCC#N
• InChI: InChI=1S/C24H44N2S2/c25-21-17-13-9-5-1-3-7-11-15-19-23-27-28-24-20-16-12-8-4-2-6-10-14-18-22-26/h1-20,23-24H2
• InChIKey: ROSJSPKGTQYEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-[(11-cyanoundecyl)disulfanyl]dodecanenitrile
• IUPAC Traditional name: 12-[(11-cyanoundecyl)disulfanyl]dodecanenitrile
• Synonyms: Bis(11-cyanoundecyl) disulfide; 双(11-氰基十一烷基)二硫化物

Database IDs

• MDL Number: MFCD16621476
• PubChem SID: 162237122
• PubChem CID: 71310814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.534918
• LogD (pH = 7.4): 8.534918
• Log P: 8.534918
• Molar Refractivity: 129.7442 cm^3
• Polarizability: 50.810635 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 30-34 °C
• Flash Point: >110 °C; >230 °F

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C24H44N2S2

DETAILS

Sigma Aldrich - 720976

Packaging
500 mg in glass bottle