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

• ChemBase ID: 312077
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: s1c(nnc1CCOc1ccccc1)N
• Canonical SMILES: Nc1nnc(s1)CCOc1ccccc1
• InChI: InChI=1S/C10H11N3OS/c11-10-13-12-9(15-10)6-7-14-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)
• InChIKey: YZEIHPOKYUQDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915923-86-3
• MDL Number: MFCD08691802

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4805801
• LogD (pH = 7.4): 1.4805968
• Log P: 1.480597
• Molar Refractivity: 60.6651 cm^3
• Polarizability: 22.273365 Å^3
• Polar Surface Area: 61.03 Å^2