4-(chloromethyl)-2-ethyl-1,3-thiazole

• ChemBase ID: 253660
• Molecular Formular: C6H8ClNS
• Molecular Mass: 161.65242
• Monoisotopic Mass: 161.00659794
• SMILES: n1c(csc1CC)CCl
• Canonical SMILES: CCc1scc(n1)CCl
• InChI: InChI=1S/C6H8ClNS/c1-2-6-8-5(3-7)4-9-6/h4H,2-3H2,1H3
• InChIKey: CRZPXVXJMFQSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-ethyl-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-ethyl-1,3-thiazole
• Synonyms: 4-(chloromethyl)-2-ethyl-1,3-thiazole

Database IDs

• CAS Number: 40516-60-7
• MDL Number: MFCD09040680
• PubChem SID: 164309570
• PubChem CID: 16227960

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.12359
• LogD (pH = 7.4): 2.1243436
• Log P: 2.1243532
• Molar Refractivity: 39.6787 cm^3
• Polarizability: 15.4127445 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%