1,2-thiazol-5-ylmethanol

• ChemBase ID: 78419
• Molecular Formular: C4H5NOS
• Molecular Mass: 115.1536
• Monoisotopic Mass: 115.00918479
• SMILES: s1nccc1CO
• Canonical SMILES: OCc1ccns1
• InChI: InChI=1S/C4H5NOS/c6-3-4-1-2-5-7-4/h1-2,6H,3H2
• InChIKey: VDJLMGHKRZLAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-thiazol-5-ylmethanol
• IUPAC Traditional name: 1,2-thiazol-5-ylmethanol
• Synonyms: (Isothiazol-5-yl)methanol; 5-(Hydroxymethyl)isothiazole

Database IDs

• CAS Number: 1710-66-3
• PubChem SID: 162043186
• PubChem CID: 559799

CALCULATED PROPERTIES

• Acid pKa: 13.6536045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3078778
• LogD (pH = 7.4): 0.30794778
• Log P: 0.30794892
• Molar Refractivity: 28.599 cm^3
• Polarizability: 10.639601 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold