5-(2-chloroethyl)-4-methyl-1,3-thiazole

• ChemBase ID: 266065
• Molecular Formular: C6H8ClNS
• Molecular Mass: 161.65242
• Monoisotopic Mass: 161.00659794
• SMILES: n1c(c(sc1)CCCl)C
• Canonical SMILES: Cc1ncsc1CCCl
• InChI: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3
• InChIKey: PCLITLDOTJTVDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroethyl)-4-methyl-1,3-thiazole
• IUPAC Traditional name: chlormethiazole
• Synonyms: 5-(2-chloroethyl)-4-methyl-1,3-thiazole

Database IDs

• MDL Number: MFCD00868012
• PubChem SID: 164321975
• PubChem CID: 10783

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.770293
• LogD (pH = 7.4): 1.771733
• Log P: 1.7717515
• Molar Refractivity: 40.3743 cm^3
• Polarizability: 15.335097 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%