2-(3-methoxyphenyl)ethanethioamide

• ChemBase ID: 54207
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: c1c(cc(cc1)CC(=S)N)OC
• Canonical SMILES: COc1cccc(c1)CC(=S)N
• InChI: InChI=1S/C9H11NOS/c1-11-8-4-2-3-7(5-8)6-9(10)12/h2-5H,6H2,1H3,(H2,10,12)
• InChIKey: KMQKWJXEEQUMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)ethanethioamide
• IUPAC Traditional name: 2-(3-methoxyphenyl)ethanethioamide
• Synonyms: 2-(3-Methoxyphenyl)thioacetamide; 2-(3-Methoxyphenyl)ethanethioamide; 2-(3-Methoxyphenyl)thioacetamide; 2-(3-甲氧基苯基)巯代乙酰胺

Database IDs

• CAS Number: 35582-11-7
• MDL Number: MFCD09414738
• PubChem SID: 162058970
• PubChem CID: 20118189

CALCULATED PROPERTIES

• Acid pKa: 12.565275
• 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: 21.111757 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 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: 95+%; 97%