2-chloro-4-ethyl-1,3-benzothiazole

• ChemBase ID: 113799
• Molecular Formular: C9H8ClNS
• Molecular Mass: 197.68452
• Monoisotopic Mass: 197.00659794
• SMILES: n1c(sc2c1c(ccc2)CC)Cl
• Canonical SMILES: CCc1cccc2c1nc(s2)Cl
• InChI: InChI=1S/C9H8ClNS/c1-2-6-4-3-5-7-8(6)11-9(10)12-7/h3-5H,2H2,1H3
• InChIKey: NQOWVESUHAQWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-ethyl-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-4-ethyl-1,3-benzothiazole
• Synonyms: 2-Chloro-4-ethyl-1,3-benzothiazole

Database IDs

• CAS Number: 176976-44-6
• MDL Number: MFCD04971813
• PubChem SID: 162098778
• PubChem CID: 2049861

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9854727
• LogD (pH = 7.4): 3.985476
• Log P: 3.9854763
• Molar Refractivity: 51.7968 cm^3
• Polarizability: 21.204887 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.684

Product Information

• Purity: 95+%