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

• ChemBase ID: 248238
• Molecular Formular: C8H6ClN3S2
• Molecular Mass: 243.73634
• Monoisotopic Mass: 242.96916689
• SMILES: c1(sc(nn1)S)Nc1c(Cl)cccc1
• Canonical SMILES: Sc1nnc(s1)Nc1ccccc1Cl
• InChI: InChI=1S/C8H6ClN3S2/c9-5-3-1-2-4-6(5)10-7-11-12-8(13)14-7/h1-4H,(H,10,11)(H,12,13)
• InChIKey: DXNZMIGMBVWIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37844-22-7
• MDL Number: MFCD00178429
• PubChem SID: 164304148
• PubChem CID: 696247

CALCULATED PROPERTIES

• Acid pKa: 6.631622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2242212
• LogD (pH = 7.4): 2.5033717
• Log P: 3.2539694
• Molar Refractivity: 61.6366 cm^3
• Polarizability: 22.979065 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 4.022

Product Information

• Purity: 95%