1-[(difluoromethyl)sulfanyl]-4-isothiocyanatobenzene

• ChemBase ID: 229075
• Molecular Formular: C8H5F2NS2
• Molecular Mass: 217.2588064
• Monoisotopic Mass: 216.98314761
• SMILES: C(=Nc1ccc(SC(F)F)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)SC(F)F
• InChI: InChI=1S/C8H5F2NS2/c9-8(10)13-7-3-1-6(2-4-7)11-5-12/h1-4,8H
• InChIKey: IAEWPVPRODRVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(difluoromethyl)sulfanyl]-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-[(difluoromethyl)sulfanyl]-4-isothiocyanatobenzene
• Synonyms: 1-Difluoromethylsulfanyl-4-isothiocyanato-benzene

Database IDs

• MDL Number: MFCD03147399
• PubChem SID: 164284985
• PubChem CID: 2392400

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.682841
• LogD (pH = 7.4): 4.6828423
• Log P: 4.6828423
• Molar Refractivity: 56.0576 cm^3
• Polarizability: 20.34581 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.43

Product Information

• Purity: 95%