3-(trifluoromethyl)thiolan-3-ol

• ChemBase ID: 282884
• Molecular Formular: C5H7F3OS
• Molecular Mass: 172.1686896
• Monoisotopic Mass: 172.0169705
• SMILES: C(C1(CCSC1)O)(F)(F)F
• Canonical SMILES: OC1(CSCC1)C(F)(F)F
• InChI: InChI=1S/C5H7F3OS/c6-5(7,8)4(9)1-2-10-3-4/h9H,1-3H2
• InChIKey: FNKAMUBIRYUWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)thiolan-3-ol
• IUPAC Traditional name: 3-(trifluoromethyl)thiolan-3-ol
• Synonyms: 3-(trifluoromethyl)thiolan-3-ol

Database IDs

• MDL Number: MFCD16067881
• PubChem SID: 180668415
• PubChem CID: 61644909

CALCULATED PROPERTIES

• Acid pKa: 10.982337
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9970795
• LogD (pH = 7.4): 0.99696743
• Log P: 0.9970809
• Molar Refractivity: 33.3427 cm^3
• Polarizability: 12.483707 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.94

Product Information

• Purity: 95%