5-iodo-3-methyl-1,2-thiazole

• ChemBase ID: 65302
• Molecular Formular: C4H4INS
• Molecular Mass: 225.05073
• Monoisotopic Mass: 224.91091813
• SMILES: s1c(cc(n1)C)I
• Canonical SMILES: Cc1nsc(c1)I
• InChI: InChI=1S/C4H4INS/c1-3-2-4(5)7-6-3/h2H,1H3
• InChIKey: BKAZKAKFTYEOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-3-methyl-1,2-thiazole
• IUPAC Traditional name: 5-iodo-3-methyl-1,2-thiazole
• Synonyms: 5-Iodo-3-methylisothiazole

Database IDs

• CAS Number: 20067-15-6
• MDL Number: MFCD17012839
• PubChem SID: 162031041
• PubChem CID: 22329098

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1688793
• LogD (pH = 7.4): 2.1691663
• Log P: 2.16917
• Molar Refractivity: 39.1129 cm^3
• Polarizability: 15.341041 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%