(5-methyl-1,3,4-thiadiazol-2-yl)methanol

• ChemBase ID: 246754
• Molecular Formular: C4H6N2OS
• Molecular Mass: 130.16824
• Monoisotopic Mass: 130.02008382
• SMILES: n1nc(sc1CO)C
• Canonical SMILES: Cc1nnc(s1)CO
• InChI: InChI=1S/C4H6N2OS/c1-3-5-6-4(2-7)8-3/h7H,2H2,1H3
• InChIKey: LZCLPLGMVCURFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1,3,4-thiadiazol-2-yl)methanol
• IUPAC Traditional name: (5-methyl-1,3,4-thiadiazol-2-yl)methanol
• Synonyms: (5-methyl-1,3,4-thiadiazol-2-yl)methanol

Database IDs

• MDL Number: MFCD18432908
• PubChem SID: 164302664
• PubChem CID: 53397349

CALCULATED PROPERTIES

• Acid pKa: 13.169933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82282853
• LogD (pH = 7.4): -0.82282746
• Log P: -0.8228267
• Molar Refractivity: 31.9728 cm^3
• Polarizability: 11.577494 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): -1.143

Product Information

• Purity: 95%