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

• ChemBase ID: 10816
• Molecular Formular: C9H9N3S2
• Molecular Mass: 223.31786
• Monoisotopic Mass: 223.0237893
• SMILES: n1c(nsc1N)SCc1ccccc1
• Canonical SMILES: Nc1snc(n1)SCc1ccccc1
• InChI: InChI=1S/C9H9N3S2/c10-8-11-9(12-14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12)
• InChIKey: UOIUWIYFNWLYPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83757-08-8
• MDL Number: MFCD00649535
• PubChem SID: 160974123
• PubChem CID: 563449

CALCULATED PROPERTIES

• Acid pKa: 14.135475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1160562
• LogD (pH = 7.4): 3.1160667
• Log P: 3.116067
• Molar Refractivity: 62.6201 cm^3
• Polarizability: 22.895407 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Partition Coefficient: 3.591
• Hydrophobicity(logP): 2.303

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%