1-isothiocyanato-3-methyladamantane

• ChemBase ID: 83551
• Molecular Formular: C12H17NS
• Molecular Mass: 207.33508
• Monoisotopic Mass: 207.10817055
• SMILES: N(=C=S)C12CC3(C)CC(C1)CC(C2)C3
• Canonical SMILES: S=C=NC12CC3CC(C1)CC(C2)(C3)C
• InChI: InChI=1S/C12H17NS/c1-11-3-9-2-10(4-11)6-12(5-9,7-11)13-8-14/h9-10H,2-7H2,1H3
• InChIKey: ZJAYYILGFJOGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-methyladamantane
• IUPAC Traditional name: 1-isothiocyanato-3-methyladamantane
• Synonyms: 3-methyl-1-adamantyl isothiocyanate

Database IDs

• MDL Number: MFCD00167818
• PubChem SID: 162070668
• PubChem CID: 590909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4611037
• LogD (pH = 7.4): 3.4611037
• Log P: 3.4611037
• Molar Refractivity: 61.421 cm^3
• Polarizability: 24.541075 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true