2-chloro-4-ethyl-1,3-thiazole

• ChemBase ID: 269026
• Molecular Formular: C5H6ClNS
• Molecular Mass: 147.62584
• Monoisotopic Mass: 146.99094788
• SMILES: n1c(scc1CC)Cl
• Canonical SMILES: CCc1csc(n1)Cl
• InChI: InChI=1S/C5H6ClNS/c1-2-4-3-8-5(6)7-4/h3H,2H2,1H3
• InChIKey: JFTPVKJMVDWUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-ethyl-1,3-thiazole
• IUPAC Traditional name: 2-chloro-4-ethyl-1,3-thiazole
• Synonyms: 2-chloro-4-ethyl-1,3-thiazole; 2-Chloro-4-ethylthiazole

Database IDs

• CAS Number: 98025-12-8
• MDL Number: MFCD16817473
• PubChem SID: 164324936
• PubChem CID: 12097429

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3779542
• LogD (pH = 7.4): 2.3779588
• Log P: 2.377959
• Molar Refractivity: 35.5107 cm^3
• Polarizability: 13.745685 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.276

Product Information

• Purity: 95%; 95+%