5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid

• ChemBase ID: 41618
• Molecular Formular: C9H5ClN2O2S2
• Molecular Mass: 272.7312
• Monoisotopic Mass: 271.94809709
• SMILES: c1(c(nns1)C(=O)O)Sc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Sc1snnc1C(=O)O
• InChI: InChI=1S/C9H5ClN2O2S2/c10-5-1-3-6(4-2-5)15-9-7(8(13)14)11-12-16-9/h1-4H,(H,13,14)
• InChIKey: NDYKFFAREALEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid
• IUPAC Traditional name: 5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid
• Synonyms: 5-[(4-Chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid

Database IDs

• CAS Number: 338760-78-4
• MDL Number: MFCD00794805
• PubChem SID: 162046381
• PubChem CID: 2764031

CALCULATED PROPERTIES

• Acid pKa: 2.9369144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0441194
• LogD (pH = 7.4): 0.08254552
• Log P: 3.5642068
• Molar Refractivity: 63.889 cm^3
• Polarizability: 24.287008 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 190 °C; 189-190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%