2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]ethan-1-ol

• ChemBase ID: 244030
• Molecular Formular: C4H6ClF3OS
• Molecular Mass: 194.6030496
• Monoisotopic Mass: 193.97799815
• SMILES: C(C(SCCO)Cl)(F)(F)F
• Canonical SMILES: OCCSC(C(F)(F)F)Cl
• InChI: InChI=1S/C4H6ClF3OS/c5-3(4(6,7)8)10-2-1-9/h3,9H,1-2H2
• InChIKey: GGHOLTWQSNDMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]ethan-1-ol
• IUPAC Traditional name: 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]ethanol
• Synonyms: 2-[(1-chloro-2,2,2-trifluoroethyl)thio]ethanol

Database IDs

• MDL Number: MFCD06660742
• PubChem SID: 164299940
• PubChem CID: 4961748

CALCULATED PROPERTIES

• Acid pKa: 15.511128
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8312174
• LogD (pH = 7.4): 1.8312174
• Log P: 1.8312174
• Molar Refractivity: 35.1592 cm^3
• Polarizability: 13.377226 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%