2-(4-hydroxy-1,3-thiazol-2-yl)ethanethioamide

• ChemBase ID: 40141
• Molecular Formular: C5H6N2OS2
• Molecular Mass: 174.24394
• Monoisotopic Mass: 173.99215482
• SMILES: n1c(scc1O)CC(=S)N
• Canonical SMILES: NC(=S)Cc1nc(cs1)O
• InChI: InChI=1S/C5H6N2OS2/c6-3(9)1-5-7-4(8)2-10-5/h2,8H,1H2,(H2,6,9)
• InChIKey: LAQFXEPTZXJKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-1,3-thiazol-2-yl)ethanethioamide
• IUPAC Traditional name: 2-(4-hydroxy-1,3-thiazol-2-yl)ethanethioamide
• Synonyms: 2-(4-Hydroxy-1,3-thiazol-2-yl)ethanethioamide

Database IDs

• CAS Number: 126106-28-3
• MDL Number: MFCD04124364
• PubChem SID: 162044904
• PubChem CID: 1482024

CALCULATED PROPERTIES

• Acid pKa: 8.060776
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0190432
• LogD (pH = 7.4): 0.93457466
• Log P: 1.021151
• Molar Refractivity: 44.1587 cm^3
• Polarizability: 16.989113 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%