3-(difluoromethyl)-2,3-dihydro-1,3-benzothiazole-2-thione

• ChemBase ID: 281724
• Molecular Formular: C8H5F2NS2
• Molecular Mass: 217.2588064
• Monoisotopic Mass: 216.98314761
• SMILES: n1(c(=S)sc2c1cccc2)C(F)F
• Canonical SMILES: FC(n1c(=S)sc2c1cccc2)F
• InChI: InChI=1S/C8H5F2NS2/c9-7(10)11-5-3-1-2-4-6(5)13-8(11)12/h1-4,7H
• InChIKey: UOEQXAAYIUYWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-2,3-dihydro-1,3-benzothiazole-2-thione
• IUPAC Traditional name: 3-(difluoromethyl)-1,3-benzothiazole-2-thione
• Synonyms: 3-(difluoromethyl)-2,3-dihydro-1,3-benzothiazole-2-thione

Database IDs

• MDL Number: MFCD02714097
• PubChem SID: 180667255
• PubChem CID: 718250

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6702085
• LogD (pH = 7.4): 3.6702085
• Log P: 3.6702085
• Molar Refractivity: 53.8232 cm^3
• Polarizability: 20.347233 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.98

Product Information

• Purity: 95%