2-(4-methoxyphenoxy)ethanethioamide

• ChemBase ID: 86496
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: S=C(COc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)OCC(=S)N
• InChI: InChI=1S/C9H11NO2S/c1-11-7-2-4-8(5-3-7)12-6-9(10)13/h2-5H,6H2,1H3,(H2,10,13)
• InChIKey: ZJMUDUBPOVRRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)ethanethioamide
• IUPAC Traditional name: 2-(4-methoxyphenoxy)ethanethioamide
• Synonyms: 2-(4-Methoxyphenoxy)thioacetamide; 2-(4-methoxyphenoxy)ethanethioamide; 2-(4-甲氧基苯氧基)硫代乙酰胺

Database IDs

• CAS Number: 35370-92-4
• EC Number: None
• MDL Number: MFCD00052482
• PubChem SID: 162073612
• PubChem CID: 2743555

CALCULATED PROPERTIES

• Acid pKa: 11.096966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2188145
• LogD (pH = 7.4): 1.2188914
• Log P: 1.2188135
• Molar Refractivity: 54.8821 cm^3
• Polarizability: 21.774145 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-114°C; 111-114°C; 113 - 115°C
• Hydrophobicity(logP): 1.273

Safety Information

• Storage Warning: Irritant
• 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: 95%; 97%