(1S)-1-(1,3-thiazol-2-yl)ethan-1-ol

• ChemBase ID: 274009
• Molecular Formular: C5H7NOS
• Molecular Mass: 129.18018
• Monoisotopic Mass: 129.02483485
• SMILES: c1(nccs1)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1nccs1)O
• InChI: InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-4,7H,1H3/t4-/m0/s1
• InChIKey: YTYLXXDUJXUJJJ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(1,3-thiazol-2-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(1,3-thiazol-2-yl)ethanol
• Synonyms: (1S)-1-(1,3-thiazol-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD18838708
• PubChem SID: 164329919
• PubChem CID: 10796762

CALCULATED PROPERTIES

• Acid pKa: 13.487717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5065243
• LogD (pH = 7.4): 0.50661796
• Log P: 0.5066195
• Molar Refractivity: 31.9032 cm^3
• Polarizability: 12.449012 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): -0.243

Product Information

• Purity: 95%