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

• ChemBase ID: 85922
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: n1nc(cs1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnsc1
• InChI: InChI=1S/C9H8N2S/c1-7-2-4-8(5-3-7)9-6-12-11-10-9/h2-6H,1H3
• InChIKey: REVOTHBALZGHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40753-14-8
• MDL Number: MFCD00052101
• PubChem SID: 162073038
• PubChem CID: 2739137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.10848
• LogD (pH = 7.4): 3.1084805
• Log P: 3.1084805
• Molar Refractivity: 50.1614 cm^3
• Polarizability: 19.976135 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true