4-(chloromethyl)-2,5-dimethyl-1,3-thiazole

• ChemBase ID: 309664
• Molecular Formular: C6H8ClNS
• Molecular Mass: 161.65242
• Monoisotopic Mass: 161.00659794
• SMILES: n1c(c(sc1C)C)CCl
• Canonical SMILES: ClCc1nc(sc1C)C
• InChI: InChI=1S/C6H8ClNS/c1-4-6(3-7)8-5(2)9-4/h3H2,1-2H3
• InChIKey: UFFPXNDKNOKQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11043510

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0658982
• LogD (pH = 7.4): 2.0696304
• Log P: 2.069678
• Molar Refractivity: 40.1081 cm^3
• Polarizability: 15.3369465 Å^3
• Polar Surface Area: 12.89 Å^2