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

• ChemBase ID: 235884
• Molecular Formular: C3H3ClN2OS
• Molecular Mass: 150.58672
• Monoisotopic Mass: 149.96546141
• SMILES: s1c(nnc1CO)Cl
• Canonical SMILES: OCc1nnc(s1)Cl
• InChI: InChI=1S/C3H3ClN2OS/c4-3-6-5-2(1-7)8-3/h7H,1H2
• InChIKey: KSOMHENBFNSUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14155682
• PubChem SID: 164291794
• PubChem CID: 45123407

CALCULATED PROPERTIES

• Acid pKa: 12.735166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03187715
• LogD (pH = 7.4): -0.031879093
• Log P: -0.03187709
• Molar Refractivity: 32.558 cm^3
• Polarizability: 11.959597 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): -0.894

Product Information

• Purity: 95%