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

• ChemBase ID: 117472
• Molecular Formular: C10H11N3O2S2
• Molecular Mass: 269.34324
• Monoisotopic Mass: 269.02926861
• SMILES: c1(nc(sn1)N)S(=O)(=O)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CS(=O)(=O)c1nsc(n1)N
• InChI: InChI=1S/C10H11N3O2S2/c1-7-2-4-8(5-3-7)6-17(14,15)10-12-9(11)16-13-10/h2-5H,6H2,1H3,(H2,11,12,13)
• InChIKey: LNPKVNZXFYBUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09033916
• PubChem SID: 162090832
• PubChem CID: 16637461

CALCULATED PROPERTIES

• Acid pKa: 13.684978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0975468
• LogD (pH = 7.4): 2.0975468
• Log P: 2.097547
• Molar Refractivity: 68.7738 cm^3
• Polarizability: 25.83159 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.495

Product Information

• Purity: 95+%