2-(4-tert-butylphenoxy)ethanethioamide

• ChemBase ID: 296260
• Molecular Formular: C12H17NOS
• Molecular Mass: 223.33448
• Monoisotopic Mass: 223.10308517
• SMILES: CC(C)(C)c1ccc(cc1)OCC(=S)N
• Canonical SMILES: NC(=S)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H17NOS/c1-12(2,3)9-4-6-10(7-5-9)14-8-11(13)15/h4-7H,8H2,1-3H3,(H2,13,15)
• InChIKey: MAYZZYWCWZYHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)ethanethioamide
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)ethanethioamide
• Synonyms: 2-(4-tert-Butylphenoxy)thioacetamide; 2-(4-叔丁基苯氧基)硫代乙酰胺

Database IDs

• CAS Number: 35370-88-8
• EC Number: None
• MDL Number: MFCD00052939
• PubChem SID: 180681791
• PubChem CID: 2743912

CALCULATED PROPERTIES

• Acid pKa: 11.099321
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9215422
• LogD (pH = 7.4): 2.9216185
• Log P: 2.9215412
• Molar Refractivity: 67.0848 cm^3
• Polarizability: 26.573692 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 97%