2-[(difluoromethyl)sulfanyl]-1,3-benzothiazole

• ChemBase ID: 281717
• Molecular Formular: C8H5F2NS2
• Molecular Mass: 217.2588064
• Monoisotopic Mass: 216.98314761
• SMILES: c1(nc2c(s1)cccc2)SC(F)F
• Canonical SMILES: FC(Sc1nc2c(s1)cccc2)F
• InChI: InChI=1S/C8H5F2NS2/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4,7H
• InChIKey: XYUPZERKMMCICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(difluoromethyl)sulfanyl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[(difluoromethyl)sulfanyl]-1,3-benzothiazole
• Synonyms: 2-[(difluoromethyl)sulfanyl]-1,3-benzothiazole

Database IDs

• MDL Number: MFCD00518584
• PubChem SID: 180667248
• PubChem CID: 1522327

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4854875
• LogD (pH = 7.4): 4.4854927
• Log P: 4.4854927
• Molar Refractivity: 49.5387 cm^3
• Polarizability: 20.004665 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.679

Product Information

• Purity: 95%