2-chloro-4,5-dimethyl-1,3-benzothiazole

• ChemBase ID: 113814
• Molecular Formular: C9H8ClNS
• Molecular Mass: 197.68452
• Monoisotopic Mass: 197.00659794
• SMILES: n1c2c(sc1Cl)ccc(c2C)C
• Canonical SMILES: Clc1sc2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C9H8ClNS/c1-5-3-4-7-8(6(5)2)11-9(10)12-7/h3-4H,1-2H3
• InChIKey: VYRHPKBFYYWGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,5-dimethyl-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-4,5-dimethyl-1,3-benzothiazole
• Synonyms: 2-Chloro-4,5-dimethyl-1,3-benzothiazole

Database IDs

• CAS Number: 252681-54-2
• MDL Number: MFCD04971828
• PubChem SID: 162100135
• PubChem CID: 2049877

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0543184
• LogD (pH = 7.4): 4.054329
• Log P: 4.054329
• Molar Refractivity: 52.237 cm^3
• Polarizability: 21.124998 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.505

Product Information

• Purity: 95+%