5-[1-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 16852
• Molecular Formular: C10H10ClN3OS
• Molecular Mass: 255.7239
• Monoisotopic Mass: 255.02331064
• SMILES: c1(C(Oc2ccc(cc2)Cl)C)nnc(s1)N
• Canonical SMILES: Clc1ccc(cc1)OC(c1nnc(s1)N)C
• InChI: InChI=1S/C10H10ClN3OS/c1-6(9-13-14-10(12)16-9)15-8-4-2-7(11)3-5-8/h2-6H,1H3,(H2,12,14)
• InChIKey: HTYDEDHDFUUPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[1-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[1-(4-Chloro-phenoxy)-ethyl]-[1,3,4]thiadiazol-2-ylamine

Database IDs

• MDL Number: MFCD06742803
• PubChem SID: 160980159
• PubChem CID: 3155972

CALCULATED PROPERTIES

• Acid pKa: 14.083447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4163916
• LogD (pH = 7.4): 2.416393
• Log P: 2.4163933
• Molar Refractivity: 65.2644 cm^3
• Polarizability: 24.267874 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false