(E)-N-{[4-(methylsulfanyl)phenyl]methylidene}hydroxylamine

• ChemBase ID: 231994
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: N(=C\c1ccc(SC)cc1)/O
• Canonical SMILES: CSc1ccc(cc1)/C=N/O
• InChI: InChI=1S/C8H9NOS/c1-11-8-4-2-7(3-5-8)6-9-10/h2-6,10H,1H3/b9-6+
• InChIKey: TVMICSMBUZCYHJ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[4-(methylsulfanyl)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[4-(methylsulfanyl)phenyl]methylidene}hydroxylamine
• Synonyms: 4-Methylsulfanyl-benzaldehyde oxime

Database IDs

• CAS Number: 93033-60-4
• MDL Number: MFCD01043211
• PubChem SID: 164287904
• PubChem CID: 6906017

CALCULATED PROPERTIES

• Acid pKa: 8.508751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3224049
• LogD (pH = 7.4): 2.2909684
• Log P: 2.323445
• Molar Refractivity: 49.2226 cm^3
• Polarizability: 18.458006 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.324

Product Information

• Purity: 95%