2-chloro-4H,5H,6H-cyclopenta[d][1,3]thiazole

• ChemBase ID: 243530
• Molecular Formular: C6H6ClNS
• Molecular Mass: 159.63654
• Monoisotopic Mass: 158.99094788
• SMILES: n1c(sc2c1CCC2)Cl
• Canonical SMILES: Clc1sc2c(n1)CCC2
• InChI: InChI=1S/C6H6ClNS/c7-6-8-4-2-1-3-5(4)9-6/h1-3H2
• InChIKey: GDZIRWVWTKMWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4H,5H,6H-cyclopenta[d][1,3]thiazole
• IUPAC Traditional name: 2-chloro-4H,5H,6H-cyclopenta[d][1,3]thiazole
• Synonyms: 2-chloro-4H,5H,6H-cyclopenta[d][1,3]thiazole

Database IDs

• MDL Number: MFCD17249938
• PubChem SID: 164299440
• PubChem CID: 9812845

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5600796
• LogD (pH = 7.4): 2.5600936
• Log P: 2.5600939
• Molar Refractivity: 38.6878 cm^3
• Polarizability: 14.78346 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.261

Product Information

• Purity: 95%