2-phenoxyethanethioamide

• ChemBase ID: 250545
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: C(=S)(COc1ccccc1)N
• Canonical SMILES: NC(=S)COc1ccccc1
• InChI: InChI=1S/C8H9NOS/c9-8(11)6-10-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,11)
• InChIKey: XORPVBXCJIPCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxyethanethioamide
• IUPAC Traditional name: 2-phenoxyethanethioamide
• Synonyms: 2-Phenoxyethanethioamide; 2-Phenoxythioacetamide; 2-phenoxyethanethioamide; 2-苯氧基硫代乙酰胺

Database IDs

• CAS Number: 35370-80-0
• EC Number: None
• MDL Number: MFCD00100035
• PubChem SID: 164306455
• PubChem CID: 2746050

CALCULATED PROPERTIES

• Acid pKa: 11.101963
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3764858
• LogD (pH = 7.4): 1.3765618
• Log P: 1.3764849
• Molar Refractivity: 48.4189 cm^3
• Polarizability: 19.27241 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C; 114-116°C
• Hydrophobicity(logP): 1.184

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: 95%; 97%