4-(2-chloroethyl)-2-methyl-1,3-thiazole

• ChemBase ID: 245620
• Molecular Formular: C6H8ClNS
• Molecular Mass: 161.65242
• Monoisotopic Mass: 161.00659794
• SMILES: n1c(scc1CCCl)C
• Canonical SMILES: Cc1nc(cs1)CCCl
• InChI: InChI=1S/C6H8ClNS/c1-5-8-6(2-3-7)4-9-5/h4H,2-3H2,1H3
• InChIKey: OPMVBCKIEBSWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethyl)-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-(2-chloroethyl)-2-methyl-1,3-thiazole
• Synonyms: 4-(2-chloroethyl)-2-methyl-1,3-thiazole

Database IDs

• CAS Number: 1177291-56-3
• MDL Number: MFCD11053952
• PubChem SID: 164301530
• PubChem CID: 20202737

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6580648
• LogD (pH = 7.4): 1.6607951
• Log P: 1.66083
• Molar Refractivity: 39.7512 cm^3
• Polarizability: 15.3340435 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%