2-chloro-6-(propan-2-yl)-1,3-benzothiazole

• ChemBase ID: 113804
• Molecular Formular: C10H10ClNS
• Molecular Mass: 211.7111
• Monoisotopic Mass: 211.02224801
• SMILES: n1c(sc2c1ccc(c2)C(C)C)Cl
• Canonical SMILES: Clc1nc2c(s1)cc(cc2)C(C)C
• InChI: InChI=1S/C10H10ClNS/c1-6(2)7-3-4-8-9(5-7)13-10(11)12-8/h3-6H,1-2H3
• InChIKey: PKSULTRTWYRDMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(propan-2-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-6-isopropyl-1,3-benzothiazole
• Synonyms: 2-Chloro-6-isopropyl-benzothiazole

Database IDs

• CAS Number: 856171-16-9
• MDL Number: MFCD04971819
• PubChem SID: 162099358
• PubChem CID: 2049868

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2724924
• LogD (pH = 7.4): 4.2724953
• Log P: 4.2724953
• Molar Refractivity: 56.3454 cm^3
• Polarizability: 23.047768 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.093

Product Information

• Purity: 95+%