1,2,3-thiadiazol-4-ylmethanol

• ChemBase ID: 257058
• Molecular Formular: C3H4N2OS
• Molecular Mass: 116.14166
• Monoisotopic Mass: 116.00443376
• SMILES: n1nc(cs1)CO
• Canonical SMILES: OCc1csnn1
• InChI: InChI=1S/C3H4N2OS/c6-1-3-2-7-5-4-3/h2,6H,1H2
• InChIKey: CHHDHVBATKGUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-thiadiazol-4-ylmethanol
• IUPAC Traditional name: 1,2,3-thiadiazol-4-ylmethanol
• Synonyms: 1,2,3-thiadiazol-4-ylmethanol

Database IDs

• MDL Number: MFCD06202704
• PubChem SID: 164312968
• PubChem CID: 14727409

CALCULATED PROPERTIES

• Acid pKa: 13.516527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12389488
• LogD (pH = 7.4): -0.12389478
• Log P: -0.12389444
• Molar Refractivity: 26.6497 cm^3
• Polarizability: 9.855812 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): -1.214

Product Information

• Purity: 95%