1-(1-isothiocyanatoethyl)adamantane

• ChemBase ID: 57239
• Molecular Formular: C13H19NS
• Molecular Mass: 221.36166
• Monoisotopic Mass: 221.12382061
• SMILES: C1C2CC3(CC1CC(C2)C3)C(C)N=C=S
• Canonical SMILES: CC(C12CC3CC(C2)CC(C1)C3)N=C=S
• InChI: InChI=1S/C13H19NS/c1-9(14-8-15)13-5-10-2-11(6-13)4-12(3-10)7-13/h9-12H,2-7H2,1H3
• InChIKey: NPQQRDNZDAFARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-isothiocyanatoethyl)adamantane
• IUPAC Traditional name: 1-(1-isothiocyanatoethyl)adamantane
• Synonyms: 1-(1-Isothiocyanatoethyl)adamantane

Database IDs

• MDL Number: MFCD03759901
• PubChem SID: 162062002
• PubChem CID: 3370241

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9121146
• LogD (pH = 7.4): 3.9121146
• Log P: 3.9121146
• Molar Refractivity: 65.9324 cm^3
• Polarizability: 26.386866 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false