1-[(2-chloroethyl)sulfanyl]-3-(trifluoromethyl)benzene

• ChemBase ID: 246568
• Molecular Formular: C9H8ClF3S
• Molecular Mass: 240.6730296
• Monoisotopic Mass: 239.9987336
• SMILES: C(c1cc(SCCCl)ccc1)(F)(F)F
• Canonical SMILES: ClCCSc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8ClF3S/c10-4-5-14-8-3-1-2-7(6-8)9(11,12)13/h1-3,6H,4-5H2
• InChIKey: WPZLLDYBBJFGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloroethyl)sulfanyl]-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-[(2-chloroethyl)sulfanyl]-3-(trifluoromethyl)benzene
• Synonyms: 1-[(2-chloroethyl)thio]-3-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD06655325
• PubChem SID: 164302478
• PubChem CID: 4961953

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.884116
• LogD (pH = 7.4): 3.884116
• Log P: 3.884116
• Molar Refractivity: 54.3371 cm^3
• Polarizability: 20.04536 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.274

Product Information

• Purity: 95%