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

• ChemBase ID: 55566
• Molecular Formular: C5H6ClNS
• Molecular Mass: 147.62584
• Monoisotopic Mass: 146.99094788
• SMILES: c1(c(ncs1)C)CCl
• Canonical SMILES: Cc1ncsc1CCl
• InChI: InChI=1S/C5H6ClNS/c1-4-5(2-6)8-3-7-4/h3H,2H2,1H3
• InChIKey: QYNYCFHHMAVVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10014-52-5
• MDL Number: MFCD08060637; MFCD13186103
• PubChem SID: 162060329
• PubChem CID: 202984

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4828517
• LogD (pH = 7.4): 1.4830873
• Log P: 1.4830903
• Molar Refractivity: 35.5089 cm^3
• Polarizability: 13.5889 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false