2-(2-methoxyphenyl)ethanethioamide

• ChemBase ID: 296656
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: COc1ccccc1CC(=S)N
• Canonical SMILES: COc1ccccc1CC(=S)N
• InChI: InChI=1S/C9H11NOS/c1-11-8-5-3-2-4-7(8)6-9(10)12/h2-5H,6H2,1H3,(H2,10,12)
• InChIKey: DIECFUUYDGQVBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)ethanethioamide
• IUPAC Traditional name: 2-(2-methoxyphenyl)ethanethioamide
• Synonyms: 2-(2-Methoxyphenyl)ethanethioamide; 2-(2-Methoxyphenyl)thioacetamide; 2-(2-甲氧基苯基)硫代乙酰胺

Database IDs

• MDL Number: MFCD09757577
• PubChem SID: 180682187
• PubChem CID: 14718040

CALCULATED PROPERTIES

• Acid pKa: 12.564331
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5362499
• LogD (pH = 7.4): 1.5362525
• Log P: 1.5362498
• Molar Refractivity: 53.6419 cm^3
• Polarizability: 21.111933 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-89°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%