5-[(4-chlorophenyl)methanesulfonyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 52760
• Molecular Formular: C9H8ClN3O2S2
• Molecular Mass: 289.76172
• Monoisotopic Mass: 288.97464619
• SMILES: c1(nnc(s1)S(=O)(=O)Cc1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)CS(=O)(=O)c1nnc(s1)N
• InChI: InChI=1S/C9H8ClN3O2S2/c10-7-3-1-6(2-4-7)5-17(14,15)9-13-12-8(11)16-9/h1-4H,5H2,(H2,11,12)
• InChIKey: IMTLUOWYMZDTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methanesulfonyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(4-chlorophenyl)methanesulfonyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(4-Chlorobenzylsulfonyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 880791-53-7
• MDL Number: MFCD06649066
• PubChem SID: 162057523
• PubChem CID: 16438396

CALCULATED PROPERTIES

• Acid pKa: 12.971245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6088815
• LogD (pH = 7.4): 1.6088804
• Log P: 1.6088815
• Molar Refractivity: 68.3742 cm^3
• Polarizability: 26.025547 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%