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

• ChemBase ID: 11045
• Molecular Formular: C9H9N3S2
• Molecular Mass: 223.31786
• Monoisotopic Mass: 223.0237893
• SMILES: s1c(nnc1N)SCc1ccccc1
• Canonical SMILES: Nc1nnc(s1)SCc1ccccc1
• InChI: InChI=1S/C9H9N3S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
• InChIKey: BHIGBGKIAJJBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzylsulfanyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(benzylsulfanyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-Benzylsulfanyl-[1,3,4]thiadiazol-2-ylamine; 5-Benzylsulfanyl[1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 25660-71-3
• MDL Number: MFCD00184237
• PubChem SID: 160974352
• PubChem CID: 99285

CALCULATED PROPERTIES

• Acid pKa: 14.472951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5367765
• LogD (pH = 7.4): 2.5367782
• Log P: 2.5367782
• Molar Refractivity: 62.4569 cm^3
• Polarizability: 22.895119 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.795

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%