1-(4-fluorophenyl)-3,3-disulfanylprop-2-en-1-one

• ChemBase ID: 97206
• Molecular Formular: C9H7FOS2
• Molecular Mass: 214.2796832
• Monoisotopic Mass: 213.99223506
• SMILES: Fc1ccc(cc1)C(=O)C=C(S)S
• Canonical SMILES: O=C(c1ccc(cc1)F)C=C(S)S
• InChI: InChI=1S/C9H7FOS2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-5,12-13H
• InChIKey: IYQKOVCOJUCXCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3,3-disulfanylprop-2-en-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3,3-disulfanylprop-2-en-1-one
• Synonyms: 1-(4-Fluorobenzoyl)ethylene-2,2-dithiol 97%; 1-(4-fluorophenyl)-3,3-dimercaptoprop-2-en-1-one

Database IDs

• CAS Number: 67259-61-4
• MDL Number: MFCD00177191
• PubChem SID: 162083817
• PubChem CID: 579447

CALCULATED PROPERTIES

• Acid pKa: 1.7734461
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9948238
• LogD (pH = 7.4): 1.6396629
• Log P: 3.144586
• Molar Refractivity: 66.8351 cm^3
• Polarizability: 21.478601 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67°C

Safety Information

• Storage Warning: Irritant/Stench

Product Information

• Purity: 97%