2-(3-methylphenyl)ethanethioamide

• ChemBase ID: 258978
• Molecular Formular: C9H11NS
• Molecular Mass: 165.25534
• Monoisotopic Mass: 165.06122036
• SMILES: C(=S)(Cc1cc(ccc1)C)N
• Canonical SMILES: NC(=S)Cc1cccc(c1)C
• InChI: InChI=1S/C9H11NS/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)
• InChIKey: APDOZLDJDPJFLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)ethanethioamide
• IUPAC Traditional name: 2-(3-methylphenyl)ethanethioamide
• Synonyms: 2-(3-methylphenyl)ethanethioamide; 2-(3-Methylphenyl)thioacetamide

Database IDs

• CAS Number: 6487-91-8
• MDL Number: MFCD09757580
• PubChem SID: 164314888
• PubChem CID: 21504242

CALCULATED PROPERTIES

• Acid pKa: 12.54432
• 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: 20.40287 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124°C; 75 - 77°C
• Hydrophobicity(logP): 2.013

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• 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%