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

• ChemBase ID: 264293
• Molecular Formular: C9H14ClNS
• Molecular Mass: 203.73216
• Monoisotopic Mass: 203.05354813
• SMILES: n1c(scc1CCl)CCC(C)C
• Canonical SMILES: ClCc1csc(n1)CCC(C)C
• InChI: InChI=1S/C9H14ClNS/c1-7(2)3-4-9-11-8(5-10)6-12-9/h6-7H,3-5H2,1-2H3
• InChIKey: BRCBSZBJIFOLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196303
• PubChem SID: 164320203
• PubChem CID: 45792540

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2997875
• LogD (pH = 7.4): 3.3005004
• Log P: 3.3005097
• Molar Refractivity: 53.4293 cm^3
• Polarizability: 20.903147 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.533

Product Information

• Purity: 95%