2-oxopropanethioamide

• ChemBase ID: 244979
• Molecular Formular: C3H5NOS
• Molecular Mass: 103.1429
• Monoisotopic Mass: 103.00918479
• SMILES: C(=S)(C(=O)C)N
• Canonical SMILES: CC(=O)C(=S)N
• InChI: InChI=1S/C3H5NOS/c1-2(5)3(4)6/h1H3,(H2,4,6)
• InChIKey: CUDPUYMADCMXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19206043
• PubChem SID: 164300889
• PubChem CID: 20765237

CALCULATED PROPERTIES

• Acid pKa: 9.0464735
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.14812043
• LogD (pH = 7.4): 0.1565151
• Log P: 0.14880092
• Molar Refractivity: 27.8028 cm^3
• Polarizability: 10.9086895 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.869

Product Information

• Purity: 95%