2-phenylethanethioamide

• ChemBase ID: 54311
• Molecular Formular: C8H9NS
• Molecular Mass: 151.22876
• Monoisotopic Mass: 151.04557029
• SMILES: c1cccc(c1)CC(=S)N
• Canonical SMILES: NC(=S)Cc1ccccc1
• InChI: InChI=1S/C8H9NS/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
• InChIKey: CJXBHFANXQMZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethanethioamide
• IUPAC Traditional name: 2-phenylethanethioamide
• Synonyms: 2-phenylethanethioamide; 2-Phenylthioacetamide; 2-Phenylthioacetamide; 2-苯基硫代乙酰胺

Database IDs

• CAS Number: 645-54-5
• EC Number: None
• MDL Number: MFCD00022177
• PubChem SID: 162059074
• PubChem CID: 731368

CALCULATED PROPERTIES

• Acid pKa: 12.551881
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.6939211
• LogD (pH = 7.4): 1.6939238
• Log P: 1.6939211
• Molar Refractivity: 47.1787 cm^3
• Polarizability: 18.637932 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C; 91-95°C
• Hydrophobicity(logP): 1.514

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%; 95+%; 97%