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

• ChemBase ID: 34116
• Molecular Formular: C7H10ClNS
• Molecular Mass: 175.679
• Monoisotopic Mass: 175.02224801
• SMILES: s1c(nc(c1CCl)CC)C
• Canonical SMILES: CCc1nc(sc1CCl)C
• InChI: InChI=1S/C7H10ClNS/c1-3-6-7(4-8)10-5(2)9-6/h3-4H2,1-2H3
• InChIKey: OIUCVKUDCWVUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-4-ethyl-2-methyl-1,3-thiazole
• IUPAC Traditional name: 5-(chloromethyl)-4-ethyl-2-methyl-1,3-thiazole
• Synonyms: 5-(Chloromethyl)-4-ethyl-2-methyl-1,3-thiazole

Database IDs

• CAS Number: 1119449-92-1
• MDL Number: MFCD12027008
• PubChem SID: 160997423
• PubChem CID: 25219504

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.305328
• LogD (pH = 7.4): 2.3066738
• Log P: 2.306691
• Molar Refractivity: 44.5765 cm^3
• Polarizability: 17.161179 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false