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

• ChemBase ID: 281362
• Molecular Formular: C6H8ClNO2S2
• Molecular Mass: 225.71622
• Monoisotopic Mass: 224.96849818
• SMILES: S(=O)(=O)(Cc1nc(cs1)CCl)C
• Canonical SMILES: ClCc1csc(n1)CS(=O)(=O)C
• InChI: InChI=1S/C6H8ClNO2S2/c1-12(9,10)4-6-8-5(2-7)3-11-6/h3H,2,4H2,1H3
• InChIKey: YXPPCSCZLURCBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16766330
• PubChem SID: 180666893
• PubChem CID: 54595420

CALCULATED PROPERTIES

• Acid pKa: 16.129992
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28070822
• LogD (pH = 7.4): 0.2807418
• Log P: 0.28074223
• Molar Refractivity: 48.7767 cm^3
• Polarizability: 19.809006 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): -0.824

Product Information

• Purity: 95%