5-(butane-1-sulfonyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 52761
• Molecular Formular: C6H11N3O2S2
• Molecular Mass: 221.30044
• Monoisotopic Mass: 221.02926861
• SMILES: c1(nnc(s1)S(=O)(=O)CCCC)N
• Canonical SMILES: CCCCS(=O)(=O)c1nnc(s1)N
• InChI: InChI=1S/C6H11N3O2S2/c1-2-3-4-13(10,11)6-9-8-5(7)12-6/h2-4H2,1H3,(H2,7,8)
• InChIKey: QPLFNKQUAMIOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(butane-1-sulfonyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(butane-1-sulfonyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(Butylsulfonyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 72836-17-0
• MDL Number: MFCD17011885
• PubChem SID: 162057524
• PubChem CID: 20392743

CALCULATED PROPERTIES

• Acid pKa: 12.992676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.60426265
• LogD (pH = 7.4): 0.6042617
• Log P: 0.6042627
• Molar Refractivity: 52.8304 cm^3
• Polarizability: 20.085775 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

Product Information

• Purity: 95%