5-(phenylmethanesulfonylmethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 60517
• Molecular Formular: C10H11N3O2S2
• Molecular Mass: 269.34324
• Monoisotopic Mass: 269.02926861
• SMILES: S(=O)(=O)(Cc1sc(nn1)N)Cc1ccccc1
• Canonical SMILES: Nc1nnc(s1)CS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C10H11N3O2S2/c11-10-13-12-9(16-10)7-17(14,15)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)
• InChIKey: VFLUOELDNACNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenylmethanesulfonylmethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(phenylmethanesulfonylmethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(Benzylsulfonyl)methyl]-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD02033347
• PubChem SID: 162026258
• PubChem CID: 6494480

CALCULATED PROPERTIES

• Acid pKa: 14.120281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46026567
• LogD (pH = 7.4): 0.46026784
• Log P: 0.46026796
• Molar Refractivity: 68.2581 cm^3
• Polarizability: 25.901201 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false