(Z)-N-[2-(adamantan-1-yl)-1-(thiophen-2-yl)ethylidene]hydroxylamine

• ChemBase ID: 232992
• Molecular Formular: C16H21NOS
• Molecular Mass: 275.40904
• Monoisotopic Mass: 275.1343853
• SMILES: C12(C/C(=N/O)/c3sccc3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O/N=C(\c1cccs1)/CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H21NOS/c18-17-14(15-2-1-3-19-15)10-16-7-11-4-12(8-16)6-13(5-11)9-16/h1-3,11-13,18H,4-10H2/b17-14-
• InChIKey: PAJPRCVRVRQIJW-VKAVYKQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[2-(adamantan-1-yl)-1-(thiophen-2-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[2-(adamantan-1-yl)-1-(thiophen-2-yl)ethylidene]hydroxylamine
• Synonyms: (1Z)-2-(1-adamantyl)-1-thien-2-ylethanone oxime

Database IDs

• MDL Number: MFCD06654960
• PubChem SID: 164288902
• PubChem CID: 5708267

CALCULATED PROPERTIES

• Acid pKa: 9.275235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.98888
• LogD (pH = 7.4): 3.9832802
• Log P: 3.9890108
• Molar Refractivity: 77.4662 cm^3
• Polarizability: 30.305843 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.24

Product Information

• Purity: 95%