3-(1,3,4-thiadiazol-2-yloxy)aniline

• ChemBase ID: 112923
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: c1(scnn1)Oc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Oc1nncs1
• InChI: InChI=1S/C8H7N3OS/c9-6-2-1-3-7(4-6)12-8-11-10-5-13-8/h1-5H,9H2
• InChIKey: SMTIMCOMSQTOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3,4-thiadiazol-2-yloxy)aniline
• IUPAC Traditional name: 3-(1,3,4-thiadiazol-2-yloxy)aniline
• Synonyms: 3-(1,3,4-thiadiazol-2-yloxy)aniline

Database IDs

• MDL Number: MFCD19593858
• PubChem SID: 162097662
• PubChem CID: 64157805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1017787
• LogD (pH = 7.4): 1.1038764
• Log P: 1.1039032
• Molar Refractivity: 51.8037 cm^3
• Polarizability: 18.76905 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C

Product Information

• Purity: >97%