3-phenylmethanesulfonyl-1,2,4-thiadiazol-5-amine

• ChemBase ID: 117473
• Molecular Formular: C9H9N3O2S2
• Molecular Mass: 255.31666
• Monoisotopic Mass: 255.01361854
• SMILES: c1(nc(sn1)N)S(=O)(=O)Cc1ccccc1
• Canonical SMILES: Nc1snc(n1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C9H9N3O2S2/c10-8-11-9(12-15-8)16(13,14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12)
• InChIKey: QSNVZCOWPJTFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylmethanesulfonyl-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-phenylmethanesulfonyl-1,2,4-thiadiazol-5-amine
• Synonyms: 3-(benzylsulfonyl)-1,2,4-thiadiazol-5-amine

Database IDs

• MDL Number: MFCD08706529
• PubChem SID: 162090034
• PubChem CID: 11988251

CALCULATED PROPERTIES

• Acid pKa: 13.684877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5841255
• LogD (pH = 7.4): 1.5841253
• Log P: 1.5841255
• Molar Refractivity: 63.7326 cm^3
• Polarizability: 24.07927 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.197

Product Information

• Purity: 95+%