2-[(diphenylmethyl)sulfanyl]-N-hydroxyacetamide

• ChemBase ID: 54376
• Molecular Formular: C15H15NO2S
• Molecular Mass: 273.3501
• Monoisotopic Mass: 273.08234973
• SMILES: S(C(c1ccccc1)c1ccccc1)CC(=O)NO
• Canonical SMILES: ONC(=O)CSC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H15NO2S/c17-14(16-18)11-19-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)
• InChIKey: UZYHNABIVREYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(diphenylmethyl)sulfanyl]-N-hydroxyacetamide
• IUPAC Traditional name: 2-[(diphenylmethyl)sulfanyl]-N-hydroxyacetamide
• Synonyms: 2-[(Diphenylmethyl)sulfanyl]-N-hydroxyacetamide

Database IDs

• CAS Number: 63547-44-4
• MDL Number: MFCD09952389
• PubChem SID: 162059139
• PubChem CID: 22758899

CALCULATED PROPERTIES

• Acid pKa: 8.799638
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.881045
• LogD (pH = 7.4): 2.8643754
• Log P: 2.881262
• Molar Refractivity: 77.7045 cm^3
• Polarizability: 30.338219 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%