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

• ChemBase ID: 265672
• Molecular Formular: C9H12ClNS
• Molecular Mass: 201.71628
• Monoisotopic Mass: 201.03789807
• SMILES: n1c(scc1CCl)C1CCCC1
• Canonical SMILES: ClCc1csc(n1)C1CCCC1
• InChI: InChI=1S/C9H12ClNS/c10-5-8-6-12-9(11-8)7-3-1-2-4-7/h6-7H,1-5H2
• InChIKey: IBRFKFTYPXFYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12768695
• PubChem SID: 164321582
• PubChem CID: 15290892

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0922153
• LogD (pH = 7.4): 3.092744
• Log P: 3.0927508
• Molar Refractivity: 51.653 cm^3
• Polarizability: 20.186604 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.109

Product Information

• Purity: 95%