isothiocyanatocyclododecane

• ChemBase ID: 51949
• Molecular Formular: C13H23NS
• Molecular Mass: 225.39342
• Monoisotopic Mass: 225.15512074
• SMILES: C1(CCCCCCCCCCC1)N=C=S
• Canonical SMILES: S=C=NC1CCCCCCCCCCC1
• InChI: InChI=1S/C13H23NS/c15-12-14-13-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2
• InChIKey: VSCLPFIUOOBLQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isothiocyanatocyclododecane
• IUPAC Traditional name: isothiocyanatocyclododecane
• Synonyms: Cyclododecyl isothiocyanate

Database IDs

• CAS Number: 59037-64-8
• MDL Number: MFCD00041029
• PubChem SID: 162056712
• PubChem CID: 143589

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5363326
• LogD (pH = 7.4): 5.5363326
• Log P: 5.5363326
• Molar Refractivity: 69.9493 cm^3
• Polarizability: 27.86644 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 163°C/5mm
• Density: 0.99

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false