2-[(2-aminophenyl)sulfanyl]acetamide

• ChemBase ID: 249588
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: S(c1c(N)cccc1)CC(=O)N
• Canonical SMILES: NC(=O)CSc1ccccc1N
• InChI: InChI=1S/C8H10N2OS/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5,9H2,(H2,10,11)
• InChIKey: GRBIEJPSAPBNSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminophenyl)sulfanyl]acetamide
• IUPAC Traditional name: 2-[(2-aminophenyl)sulfanyl]acetamide
• Synonyms: 2-[(2-aminophenyl)thio]acetamide

Database IDs

• CAS Number: 90271-33-3
• MDL Number: MFCD03168911
• PubChem SID: 164305498
• PubChem CID: 1134167

CALCULATED PROPERTIES

• Acid pKa: 16.127304
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.12841687
• LogD (pH = 7.4): 0.13219541
• Log P: 0.1322438
• Molar Refractivity: 51.5717 cm^3
• Polarizability: 19.406273 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): -0.236

Product Information

• Purity: 95%