4-(1,2,3-thiadiazol-4-yl)benzaldehyde

• ChemBase ID: 80662
• Molecular Formular: C9H6N2OS
• Molecular Mass: 190.22174
• Monoisotopic Mass: 190.02008382
• SMILES: n1nc(cs1)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1csnn1
• InChI: InChI=1S/C9H6N2OS/c12-5-7-1-3-8(4-2-7)9-6-13-11-10-9/h1-6H
• InChIKey: KCYKKBNXHITUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3-thiadiazol-4-yl)benzaldehyde
• IUPAC Traditional name: 4-(1,2,3-thiadiazol-4-yl)benzaldehyde
• Synonyms: 4-(1,2,3-Thiadiazol-4-yl)benzaldehyde

Database IDs

• CAS Number: 321309-44-8
• MDL Number: MFCD00207726
• PubChem SID: 162067782
• PubChem CID: 2776453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.307561
• LogD (pH = 7.4): 2.3075614
• Log P: 2.3075614
• Molar Refractivity: 51.7042 cm^3
• Polarizability: 20.097912 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%