1-methyl-4-{[(1E)-3,3,3-trifluoroprop-1-en-1-yl]sulfanyl}benzene

• ChemBase ID: 65143
• Molecular Formular: C10H9F3S
• Molecular Mass: 218.2386696
• Monoisotopic Mass: 218.03770595
• SMILES: C(=C\C(F)(F)F)/Sc1ccc(cc1)C
• Canonical SMILES: FC(/C=C/Sc1ccc(cc1)C)(F)F
• InChI: InChI=1S/C10H9F3S/c1-8-2-4-9(5-3-8)14-7-6-10(11,12)13/h2-7H,1H3/b7-6+
• InChIKey: XUOIOTQFOOCXAQ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{[(1E)-3,3,3-trifluoroprop-1-en-1-yl]sulfanyl}benzene
• IUPAC Traditional name: 1-methyl-4-{[(1E)-3,3,3-trifluoroprop-1-en-1-yl]sulfanyl}benzene
• Synonyms: (ß-Trifluoromethyl)vinyl tolyl sulfide 85/15 E/Z

Database IDs

• CAS Number: 940881-02-7
• MDL Number: MFCD17019255
• PubChem SID: 162030882
• PubChem CID: 16720496

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.982582
• LogD (pH = 7.4): 3.982582
• Log P: 3.982582
• Molar Refractivity: 54.3973 cm^3
• Polarizability: 19.621803 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%