4-[(2-bromoethyl)sulfanyl]-1,2-dimethylbenzene

• ChemBase ID: 258441
• Molecular Formular: C10H13BrS
• Molecular Mass: 245.17922
• Monoisotopic Mass: 243.99213342
• SMILES: c1(c(ccc(c1)SCCBr)C)C
• Canonical SMILES: BrCCSc1ccc(c(c1)C)C
• InChI: InChI=1S/C10H13BrS/c1-8-3-4-10(7-9(8)2)12-6-5-11/h3-4,7H,5-6H2,1-2H3
• InChIKey: MRMFGTPAFONFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-bromoethyl)sulfanyl]-1,2-dimethylbenzene
• IUPAC Traditional name: 4-[(2-bromoethyl)sulfanyl]-1,2-dimethylbenzene
• Synonyms: 2-bromoethyl 3,4-dimethylphenyl sulfide

Database IDs

• MDL Number: MFCD09948502
• PubChem SID: 164314351
• PubChem CID: 24708847

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2186055
• LogD (pH = 7.4): 4.2186055
• Log P: 4.2186055
• Molar Refractivity: 61.4293 cm^3
• Polarizability: 23.186481 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.381

Product Information

• Purity: 95%