4-methoxybutanethioamide

• ChemBase ID: 262680
• Molecular Formular: C5H11NOS
• Molecular Mass: 133.21194
• Monoisotopic Mass: 133.05613498
• SMILES: C(=S)(N)CCCOC
• Canonical SMILES: COCCCC(=S)N
• InChI: InChI=1S/C5H11NOS/c1-7-4-2-3-5(6)8/h2-4H2,1H3,(H2,6,8)
• InChIKey: QKKIPHYCDHJMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybutanethioamide
• IUPAC Traditional name: 4-methoxybutanethioamide
• Synonyms: 4-methoxybutanethioamide

Database IDs

• MDL Number: MFCD09941227
• PubChem SID: 164318590
• PubChem CID: 24702091

CALCULATED PROPERTIES

• Acid pKa: 12.993491
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.21111684
• LogD (pH = 7.4): 0.21111782
• Log P: 0.21113366
• Molar Refractivity: 38.3646 cm^3
• Polarizability: 15.199603 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 0.123

Product Information

• Purity: 95%