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

• ChemBase ID: 10856
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: s1c(nnc1COc1ccccc1)N
• Canonical SMILES: Nc1nnc(s1)COc1ccccc1
• InChI: InChI=1S/C9H9N3OS/c10-9-12-11-8(14-9)6-13-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
• InChIKey: CLQBSPRBHILXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 121068-32-4
• MDL Number: MFCD00980479
• PubChem SID: 160974163
• PubChem CID: 575084

CALCULATED PROPERTIES

• Acid pKa: 14.093033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2435825
• LogD (pH = 7.4): 1.2435842
• Log P: 1.2435843
• Molar Refractivity: 55.9657 cm^3
• Polarizability: 20.520374 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