3-methoxy-2-methylpropanethioamide

• ChemBase ID: 266956
• Molecular Formular: C5H11NOS
• Molecular Mass: 133.21194
• Monoisotopic Mass: 133.05613498
• SMILES: C(=S)(C(COC)C)N
• Canonical SMILES: CC(C(=S)N)COC
• InChI: InChI=1S/C5H11NOS/c1-4(3-7-2)5(6)8/h4H,3H2,1-2H3,(H2,6,8)
• InChIKey: ZRPQZFODWXAEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-methylpropanethioamide
• IUPAC Traditional name: 3-methoxy-2-methylpropanethioamide
• Synonyms: 3-methoxy-2-methylpropanethioamide

Database IDs

• MDL Number: MFCD11654202
• PubChem SID: 164322866
• PubChem CID: 43368466

CALCULATED PROPERTIES

• Acid pKa: 12.411717
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.46539852
• LogD (pH = 7.4): 0.46540225
• Log P: 0.46545872
• Molar Refractivity: 38.1841 cm^3
• Polarizability: 15.200308 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 0.08

Product Information

• Purity: 95%