2-[(trifluoroethenyl)sulfanyl]ethan-1-ol

• ChemBase ID: 280062
• Molecular Formular: C4H5F3OS
• Molecular Mass: 158.1421096
• Monoisotopic Mass: 158.00132044
• SMILES: C(=C(F)F)(SCCO)F
• Canonical SMILES: OCCSC(=C(F)F)F
• InChI: InChI=1S/C4H5F3OS/c5-3(6)4(7)9-2-1-8/h8H,1-2H2
• InChIKey: IKZNCFOMIWAGNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(trifluoroethenyl)sulfanyl]ethan-1-ol
• IUPAC Traditional name: 2-[(trifluoroethenyl)sulfanyl]ethanol
• Synonyms: 2-[(trifluorovinyl)thio]ethanol

Database IDs

• MDL Number: MFCD09040609
• PubChem SID: 180665593
• PubChem CID: 16228676

CALCULATED PROPERTIES

• Acid pKa: 15.37068
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3706313
• LogD (pH = 7.4): 1.3706313
• Log P: 1.3706313
• Molar Refractivity: 49.8706 cm^3
• Polarizability: 11.177515 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.512

Product Information

• Purity: 95%