2-(4-methylphenyl)ethanethioamide

• ChemBase ID: 101578
• Molecular Formular: C9H11NS
• Molecular Mass: 165.25534
• Monoisotopic Mass: 165.06122036
• SMILES: C(=S)(Cc1ccc(cc1)C)N
• Canonical SMILES: NC(=S)Cc1ccc(cc1)C
• InChI: InChI=1S/C9H11NS/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)
• InChIKey: NDIXABMZJKQGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)ethanethioamide
• IUPAC Traditional name: 2-(4-methylphenyl)ethanethioamide
• Synonyms: 2-(4-methylphenyl)ethanethioamide; 2-(p-Tolyl)thioacetamide; 2-(4-Methylphenyl)thioacetamide; 2-对苯甲基硫代乙酰胺

Database IDs

• CAS Number: 97426-53-4
• EC Number: None
• MDL Number: MFCD00278201
• PubChem SID: 162088579
• PubChem CID: 2806791

CALCULATED PROPERTIES

• Acid pKa: 12.54483
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.2073424
• LogD (pH = 7.4): 2.2073452
• Log P: 2.2073424
• Molar Refractivity: 52.2199 cm^3
• Polarizability: 20.402842 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-114°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: 90%; 90+%