6-butyl-2-chloro-1,3-benzothiazole

• ChemBase ID: 113805
• Molecular Formular: C11H12ClNS
• Molecular Mass: 225.73768
• Monoisotopic Mass: 225.03789807
• SMILES: n1c(sc2c1ccc(c2)CCCC)Cl
• Canonical SMILES: CCCCc1ccc2c(c1)sc(n2)Cl
• InChI: InChI=1S/C11H12ClNS/c1-2-3-4-8-5-6-9-10(7-8)14-11(12)13-9/h5-7H,2-4H2,1H3
• InChIKey: SSUPEVCQYJQGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-2-chloro-1,3-benzothiazole
• IUPAC Traditional name: 6-butyl-2-chloro-1,3-benzothiazole
• Synonyms: 6-butyl-2-chloro-1,3-benzothiazole

Database IDs

• CAS Number: 156246-16-1
• MDL Number: MFCD04971820
• PubChem SID: 162100556
• PubChem CID: 2049869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8746104
• LogD (pH = 7.4): 4.8746133
• Log P: 4.8746133
• Molar Refractivity: 60.9988 cm^3
• Polarizability: 24.89131 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.6

Product Information

• Purity: 95+%