4-(4-chlorophenyl)-1,2,3-thiadiazole-5-thiol

• ChemBase ID: 41014
• Molecular Formular: C8H5ClN2S2
• Molecular Mass: 228.7217
• Monoisotopic Mass: 227.95826785
• SMILES: c1(c(snn1)S)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nnsc1S
• InChI: InChI=1S/C8H5ClN2S2/c9-6-3-1-5(2-4-6)7-8(12)13-11-10-7/h1-4,12H
• InChIKey: STGPCGOOAJRAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1,2,3-thiadiazole-5-thiol
• IUPAC Traditional name: 4-(4-chlorophenyl)-1,2,3-thiadiazole-5-thiol
• Synonyms: 4-(4-Chlorophenyl)-1,2,3-thiadiazole-5-thiol

Database IDs

• CAS Number: 338408-98-3
• MDL Number: MFCD00173589
• PubChem SID: 162045777
• PubChem CID: 2763757

CALCULATED PROPERTIES

• Acid pKa: 4.752316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.721838
• LogD (pH = 7.4): 2.0564191
• Log P: 3.458307
• Molar Refractivity: 57.0947 cm^3
• Polarizability: 23.14058 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%