4-(4-methoxyphenyl)-1,2,3-thiadiazole

• ChemBase ID: 85953
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: n1nc(cs1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1csnn1
• InChI: InChI=1S/C9H8N2OS/c1-12-8-4-2-7(3-5-8)9-6-13-11-10-9/h2-6H,1H3
• InChIKey: LQNFBURSZLZVSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-1,2,3-thiadiazole
• IUPAC Traditional name: 4-(4-methoxyphenyl)-1,2,3-thiadiazole
• Synonyms: 4-(4-Methoxyphenyl)-1,2,3-thiadiazole

Database IDs

• CAS Number: 18212-22-1
• MDL Number: MFCD00052084
• PubChem SID: 162073069
• PubChem CID: 2739349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4373875
• LogD (pH = 7.4): 2.437388
• Log P: 2.437388
• Molar Refractivity: 51.5834 cm^3
• Polarizability: 20.716505 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%