2-oxo-2-phenylethanethioamide

• ChemBase ID: 256272
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: C(=S)(C(=O)c1ccccc1)N
• Canonical SMILES: O=C(c1ccccc1)C(=S)N
• InChI: InChI=1S/C8H7NOS/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
• InChIKey: IAROJBKRFGRRPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-phenylethanethioamide
• IUPAC Traditional name: 2-oxo-2-phenylethanethioamide
• Synonyms: 2-oxo-2-phenylethanethioamide

Database IDs

• MDL Number: MFCD10686833
• PubChem SID: 164312182
• PubChem CID: 11412581

CALCULATED PROPERTIES

• Acid pKa: 9.548465
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5734082
• LogD (pH = 7.4): 1.5761001
• Log P: 1.5734144
• Molar Refractivity: 48.0688 cm^3
• Polarizability: 18.649317 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.566

Product Information

• Purity: 95%