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

• ChemBase ID: 41013
• Molecular Formular: C8H4Cl2N2S2
• Molecular Mass: 263.16676
• Monoisotopic Mass: 261.9192955
• SMILES: c1(c(snn1)S)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnsc1S
• InChI: InChI=1S/C8H4Cl2N2S2/c9-4-1-2-5(6(10)3-4)7-8(13)14-12-11-7/h1-3,13H
• InChIKey: HWVLADOPEXDISC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorophenyl)-1,2,3-thiadiazole-5-thiol
• IUPAC Traditional name: 4-(2,4-dichlorophenyl)-1,2,3-thiadiazole-5-thiol
• Synonyms: 4-(2,4-Dichlorophenyl)-1,2,3-thiadiazol-5-ylhydrosulfide

Database IDs

• CAS Number: 66521-65-1
• MDL Number: MFCD00173588
• PubChem SID: 162045776
• PubChem CID: 2763756

CALCULATED PROPERTIES

• Acid pKa: 4.4020004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0982118
• LogD (pH = 7.4): 2.6471639
• Log P: 4.0623517
• Molar Refractivity: 61.8995 cm^3
• Polarizability: 25.066122 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71 °C; 69-71°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%