2-iodo-4-methyl-1,3-thiazole

• ChemBase ID: 276132
• Molecular Formular: C4H4INS
• Molecular Mass: 225.05073
• Monoisotopic Mass: 224.91091813
• SMILES: n1c(scc1C)I
• Canonical SMILES: Cc1csc(n1)I
• InChI: InChI=1S/C4H4INS/c1-3-2-7-4(5)6-3/h2H,1H3
• InChIKey: ZXQBECTXVXNCND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-methyl-1,3-thiazole
• IUPAC Traditional name: 2-iodo-4-methyl-1,3-thiazole
• Synonyms: 2-iodo-4-methyl-1,3-thiazole

Database IDs

• MDL Number: MFCD19382049
• PubChem SID: 164332042
• PubChem CID: 23154594

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8147253
• LogD (pH = 7.4): 1.8147333
• Log P: 1.8147334
• Molar Refractivity: 38.0883 cm^3
• Polarizability: 15.405642 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.857

Product Information

• Purity: 95%