(1S)-1-(1,3-thiazol-5-yl)ethan-1-ol

• ChemBase ID: 276175
• Molecular Formular: C5H7NOS
• Molecular Mass: 129.18018
• Monoisotopic Mass: 129.02483485
• SMILES: c1(scnc1)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1cncs1)O
• InChI: InChI=1S/C5H7NOS/c1-4(7)5-2-6-3-8-5/h2-4,7H,1H3/t4-/m0/s1
• InChIKey: KGTHTAOYPYNCFX-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(1,3-thiazol-5-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(1,3-thiazol-5-yl)ethanol
• Synonyms: (1S)-1-(1,3-thiazol-5-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD19382062
• PubChem SID: 164332085
• PubChem CID: 54594040

CALCULATED PROPERTIES

• Acid pKa: 13.831122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41365227
• LogD (pH = 7.4): 0.41370246
• Log P: 0.41370326
• Molar Refractivity: 32.2852 cm^3
• Polarizability: 12.447845 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.243

Product Information

• Purity: 95%