1,4-dichloro-2-[(2-chloroethyl)sulfanyl]benzene

• ChemBase ID: 234165
• Molecular Formular: C8H7Cl3S
• Molecular Mass: 241.56518
• Monoisotopic Mass: 239.93340426
• SMILES: c1(cc(ccc1Cl)Cl)SCCCl
• Canonical SMILES: ClCCSc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C8H7Cl3S/c9-3-4-12-8-5-6(10)1-2-7(8)11/h1-2,5H,3-4H2
• InChIKey: HYFSHARHKLFQTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-2-[(2-chloroethyl)sulfanyl]benzene
• IUPAC Traditional name: 1,4-dichloro-2-[(2-chloroethyl)sulfanyl]benzene
• Synonyms: 1,4-dichloro-2-[(2-chloroethyl)thio]benzene

Database IDs

• MDL Number: MFCD06655029
• PubChem SID: 164290075
• PubChem CID: 3771155

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.214357
• LogD (pH = 7.4): 4.214357
• Log P: 4.214357
• Molar Refractivity: 57.973 cm^3
• Polarizability: 22.674229 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.795

Product Information

• Purity: 95%