1-isothiocyanatoadamantane

• ChemBase ID: 52029
• Molecular Formular: C11H15NS
• Molecular Mass: 193.3085
• Monoisotopic Mass: 193.09252049
• SMILES: C12CC3CC(C1)(CC(C2)C3)N=C=S
• Canonical SMILES: S=C=NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
• InChIKey: YPKFLUARLJRPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanatoadamantane
• IUPAC Traditional name: 1-isothiocyanatoadamantane
• Synonyms: 1-Adamantyl isothiocyanate; (3s,5s,7s)-1-isothiocyanatoadamantane; 1-isothiocyanatoadamantane

Database IDs

• CAS Number: 4411-26-1
• MDL Number: MFCD00074736
• PubChem SID: 162056792
• PubChem CID: 107279

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1610565
• LogD (pH = 7.4): 3.1610565
• Log P: 3.1610565
• Molar Refractivity: 56.9459 cm^3
• Polarizability: 22.695358 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C; 166-168°C
• Hydrophobicity(logP): 3.825

Safety Information

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

Product Information

• Purity: 95%