1,2,3-thiadiazol-5-ylmethanol

• ChemBase ID: 246749
• Molecular Formular: C3H4N2OS
• Molecular Mass: 116.14166
• Monoisotopic Mass: 116.00443376
• SMILES: n1ncc(s1)CO
• Canonical SMILES: OCc1cnns1
• InChI: InChI=1S/C3H4N2OS/c6-2-3-1-4-5-7-3/h1,6H,2H2
• InChIKey: PNHGMSJMBREBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-thiadiazol-5-ylmethanol; (1,2,3-thiadiazol-5-yl)methanol
• IUPAC Traditional name: 1,2,3-thiadiazol-5-ylmethanol
• Synonyms: 1,2,3-thiadiazol-5-ylmethanol; 1,2,3-Thiadiazole-5-methanol

Database IDs

• CAS Number: 120277-87-4
• MDL Number: MFCD12911786
• PubChem SID: 164302659
• PubChem CID: 18411639

CALCULATED PROPERTIES

• Acid pKa: 12.811047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07292776
• LogD (pH = 7.4): -0.07292861
• Log P: -0.07292691
• Molar Refractivity: 26.956 cm^3
• Polarizability: 9.858058 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): -1.214

Product Information

• Purity: 95%; 98%