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

• ChemBase ID: 244876
• Molecular Formular: C3H3ClN2OS
• Molecular Mass: 150.58672
• Monoisotopic Mass: 149.96546141
• SMILES: c1(c(nns1)CO)Cl
• Canonical SMILES: OCc1nnsc1Cl
• InChI: InChI=1S/C3H3ClN2OS/c4-3-2(1-7)5-6-8-3/h7H,1H2
• InChIKey: FJGPOWZUBACIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442337
• PubChem SID: 164300786
• PubChem CID: 16769176

CALCULATED PROPERTIES

• Acid pKa: 13.269758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6461459
• LogD (pH = 7.4): 0.64614564
• Log P: 0.6461462
• Molar Refractivity: 30.6144 cm^3
• Polarizability: 11.933213 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.501

Product Information

• Purity: 95%