2-(4-methylphenoxy)ethanethioamide

• ChemBase ID: 257937
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: C(=S)(COc1ccc(cc1)C)N
• Canonical SMILES: NC(=S)COc1ccc(cc1)C
• InChI: InChI=1S/C9H11NOS/c1-7-2-4-8(5-3-7)11-6-9(10)12/h2-5H,6H2,1H3,(H2,10,12)
• InChIKey: NNRKWGZSPJSESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxy)ethanethioamide
• IUPAC Traditional name: 2-(4-methylphenoxy)ethanethioamide
• Synonyms: 2-(4-methylphenoxy)ethanethioamide

Database IDs

• MDL Number: MFCD08164185
• PubChem SID: 164313847
• PubChem CID: 7745454

CALCULATED PROPERTIES

• Acid pKa: 11.099044
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.889034
• LogD (pH = 7.4): 1.8891109
• Log P: 1.8899062
• Molar Refractivity: 53.4601 cm^3
• Polarizability: 21.038057 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.683

Product Information

• Purity: 95%