2-ethoxypropanethioamide

• ChemBase ID: 283266
• Molecular Formular: C5H11NOS
• Molecular Mass: 133.21194
• Monoisotopic Mass: 133.05613498
• SMILES: C(=S)(C(OCC)C)N
• Canonical SMILES: CC(C(=S)N)OCC
• InChI: InChI=1S/C5H11NOS/c1-3-7-4(2)5(6)8/h4H,3H2,1-2H3,(H2,6,8)
• InChIKey: NHORAMHITFMBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxypropanethioamide
• IUPAC Traditional name: 2-ethoxypropanethioamide
• Synonyms: 2-ethoxypropanethioamide

Database IDs

• MDL Number: MFCD16077953
• PubChem SID: 180668797
• PubChem CID: 54595698

CALCULATED PROPERTIES

• Acid pKa: 10.920885
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.60973763
• LogD (pH = 7.4): 0.6098537
• Log P: 0.6110319
• Molar Refractivity: 38.1527 cm^3
• Polarizability: 15.203805 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 0.117

Product Information

• Purity: 95%