1-isothiocyanato-3,5-dimethyladamantane

• ChemBase ID: 83550
• Molecular Formular: C13H19NS
• Molecular Mass: 221.36166
• Monoisotopic Mass: 221.12382061
• SMILES: N(=C=S)C12CC3(C)CC(C1)CC(C2)(C3)C
• Canonical SMILES: S=C=NC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C13H19NS/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)14-9-15/h10H,3-8H2,1-2H3
• InChIKey: GXBQJLFQKPPSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3,5-dimethyladamantane
• IUPAC Traditional name: 1-isothiocyanato-3,5-dimethyladamantane
• Synonyms: 3,5-dimethyl-1-adamantyl isothiocyanate

Database IDs

• MDL Number: MFCD00167817
• PubChem SID: 162070667
• PubChem CID: 595946

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7611506
• LogD (pH = 7.4): 3.7611506
• Log P: 3.7611506
• Molar Refractivity: 65.8961 cm^3
• Polarizability: 26.386969 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true