2-tert-butyl-4-(chloromethyl)-1,3-thiazole

• ChemBase ID: 256903
• Molecular Formular: C8H12ClNS
• Molecular Mass: 189.70558
• Monoisotopic Mass: 189.03789807
• SMILES: n1c(scc1CCl)C(C)(C)C
• Canonical SMILES: ClCc1csc(n1)C(C)(C)C
• InChI: InChI=1S/C8H12ClNS/c1-8(2,3)7-10-6(4-9)5-11-7/h5H,4H2,1-3H3
• InChIKey: GQFSKUWJLINAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09693922
• PubChem SID: 164312813
• PubChem CID: 16494971

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2228906
• LogD (pH = 7.4): 3.223348
• Log P: 3.2233536
• Molar Refractivity: 48.7542 cm^3
• Polarizability: 19.070528 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.874

Product Information

• Purity: 95%