[3-(difluoromethoxy)phenyl]methanethiol

• ChemBase ID: 235064
• Molecular Formular: C8H8F2OS
• Molecular Mass: 190.2103264
• Monoisotopic Mass: 190.02639232
• SMILES: C(Oc1cc(CS)ccc1)(F)F
• Canonical SMILES: SCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C8H8F2OS/c9-8(10)11-7-3-1-2-6(4-7)5-12/h1-4,8,12H,5H2
• InChIKey: HZJMZDVAYNCAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(difluoromethoxy)phenyl]methanethiol
• IUPAC Traditional name: [3-(difluoromethoxy)phenyl]methanethiol
• Synonyms: [3-(difluoromethoxy)phenyl]methanethiol

Database IDs

• MDL Number: MFCD12026282
• PubChem SID: 164290974
• PubChem CID: 50998127

CALCULATED PROPERTIES

• Acid pKa: 9.930316
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2263374
• LogD (pH = 7.4): 3.2251656
• Log P: 3.2263525
• Molar Refractivity: 45.3746 cm^3
• Polarizability: 17.227257 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.779

Product Information

• Purity: 95%