1-[4-(trifluoromethoxy)phenyl]ethane-1-thiol

• ChemBase ID: 264557
• Molecular Formular: C9H9F3OS
• Molecular Mass: 222.2273696
• Monoisotopic Mass: 222.03262057
• SMILES: C(Oc1ccc(cc1)C(S)C)(F)(F)F
• Canonical SMILES: CC(c1ccc(cc1)OC(F)(F)F)S
• InChI: InChI=1S/C9H9F3OS/c1-6(14)7-2-4-8(5-3-7)13-9(10,11)12/h2-6,14H,1H3
• InChIKey: GYXGPBJPXSJZIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethoxy)phenyl]ethane-1-thiol
• IUPAC Traditional name: 1-[4-(trifluoromethoxy)phenyl]ethanethiol
• Synonyms: 1-[4-(trifluoromethoxy)phenyl]ethane-1-thiol

Database IDs

• MDL Number: MFCD11193873
• PubChem SID: 164320467
• PubChem CID: 12151405

CALCULATED PROPERTIES

• Acid pKa: 9.826545
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.201155
• LogD (pH = 7.4): 4.1996675
• Log P: 4.2011743
• Molar Refractivity: 46.4408 cm^3
• Polarizability: 18.897177 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.751

Product Information

• Purity: 95%