1-(benzylsulfanyl)-2-(chloromethyl)benzene

• ChemBase ID: 248849
• Molecular Formular: C14H13ClS
• Molecular Mass: 248.77102
• Monoisotopic Mass: 248.0426491
• SMILES: S(c1c(CCl)cccc1)Cc1ccccc1
• Canonical SMILES: ClCc1ccccc1SCc1ccccc1
• InChI: InChI=1S/C14H13ClS/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-9H,10-11H2
• InChIKey: UWMPWJXKRMTVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzylsulfanyl)-2-(chloromethyl)benzene
• IUPAC Traditional name: 1-(benzylsulfanyl)-2-(chloromethyl)benzene
• Synonyms: 1-(benzylsulfanyl)-2-(chloromethyl)benzene

Database IDs

• PubChem SID: 164304759
• PubChem CID: 12507903

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8094
• LogD (pH = 7.4): 4.8094
• Log P: 4.8094
• Molar Refractivity: 73.3456 cm^3
• Polarizability: 28.481918 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.831

Product Information

• Purity: 95%