4-chloro-1,2,5-thiadiazol-3-ol

• ChemBase ID: 91005
• Molecular Formular: C2HClN2OS
• Molecular Mass: 136.56014
• Monoisotopic Mass: 135.94981134
• SMILES: n1c(c(ns1)Cl)O
• Canonical SMILES: Clc1nsnc1O
• InChI: InChI=1S/C2HClN2OS/c3-1-2(6)5-7-4-1/h(H,5,6)
• InChIKey: BHBZGQBBRQJXCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,2,5-thiadiazol-3-ol
• IUPAC Traditional name: 4-chloro-1,2,5-thiadiazol-3-ol
• Synonyms: 4-chloro-1,2,5-thiadiazol-3-ol; 4-Chloro-1,2,5-thiadiazol-3-ol; 4-Chloro-3-hydroxy-1,2,5-thiadiazole 97%

Database IDs

• CAS Number: 88905-76-4
• MDL Number: MFCD08235253
• PubChem SID: 162077709
• PubChem CID: 10129987

CALCULATED PROPERTIES

• Acid pKa: 3.9046314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34560648
• LogD (pH = 7.4): 0.18490939
• Log P: 1.4708115
• Molar Refractivity: 28.9947 cm^3
• Polarizability: 10.157831 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.517

Safety Information

• Storage Warning: Irritant/Hygroscopic

Product Information

• Purity: 95%