(Z)-2-(benzenesulfinyl)-N'-hydroxyethenimidamide

• ChemBase ID: 297547
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: c1ccc(cc1)S(=O)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/CS(=O)c1ccccc1)\N
• InChI: InChI=1S/C8H10N2O2S/c9-8(10-11)6-13(12)7-4-2-1-3-5-7/h1-5,11H,6H2,(H2,9,10)
• InChIKey: TVKYGAOWCSLWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(benzenesulfinyl)-N'-hydroxyethenimidamide
• IUPAC Traditional name: (Z)-2-(benzenesulfinyl)-N'-hydroxyethenimidamide
• Synonyms: 2-(Phenylsulfinyl)acetamidoxime; 2-(苯基亚磺酰)羟基乙脒

Database IDs

• CAS Number: 17665-59-7
• MDL Number: MFCD00245736
• PubChem SID: 180683078
• PubChem CID: 9648268

CALCULATED PROPERTIES

• Acid pKa: 10.031593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.109035976
• LogD (pH = 7.4): -0.10026845
• Log P: -0.09908474
• Molar Refractivity: 52.1868 cm^3
• Polarizability: 20.181019 Å^3
• Polar Surface Area: 75.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A