1,1,1-trifluoro-3-sulfanylpropan-2-one

• ChemBase ID: 286022
• Molecular Formular: C3H3F3OS
• Molecular Mass: 144.1155296
• Monoisotopic Mass: 143.98567038
• SMILES: C(C(=O)CS)(F)(F)F
• Canonical SMILES: SCC(=O)C(F)(F)F
• InChI: InChI=1S/C3H3F3OS/c4-3(5,6)2(7)1-8/h8H,1H2
• InChIKey: RNKIHLWRZFZWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-sulfanylpropan-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-3-sulfanylpropan-2-one
• Synonyms: 1,1,1-trifluoro-3-sulfanylpropan-2-one

Database IDs

• MDL Number: MFCD20483256
• PubChem SID: 180671553
• PubChem CID: 182841

CALCULATED PROPERTIES

• Acid pKa: 9.507911
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4651343
• LogD (pH = 7.4): 1.4620415
• Log P: 1.4651738
• Molar Refractivity: 25.0342 cm^3
• Polarizability: 9.140417 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.436

Product Information

• Purity: 95%