2-chloro-4-(propan-2-yl)-1,3-benzothiazole

• ChemBase ID: 113800
• Molecular Formular: C10H10ClNS
• Molecular Mass: 211.7111
• Monoisotopic Mass: 211.02224801
• SMILES: n1c(sc2c1c(C(C)C)ccc2)Cl
• Canonical SMILES: Clc1sc2c(n1)c(ccc2)C(C)C
• InChI: InChI=1S/C10H10ClNS/c1-6(2)7-4-3-5-8-9(7)12-10(11)13-8/h3-6H,1-2H3
• InChIKey: ULNWYJCSPFDJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(propan-2-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-4-isopropyl-1,3-benzothiazole
• Synonyms: 2-chloro-4-isopropyl-1,3-benzothiazole

Database IDs

• CAS Number: 182344-55-4
• MDL Number: MFCD04971814
• PubChem SID: 162099155
• PubChem CID: 4415353

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.272492
• LogD (pH = 7.4): 4.2724953
• Log P: 4.2724953
• Molar Refractivity: 56.3454 cm^3
• Polarizability: 23.047247 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.05

Product Information

• Purity: 95+%