1-chloro-2-[(3-chloropropyl)sulfanyl]benzene

• ChemBase ID: 269052
• Molecular Formular: C9H10Cl2S
• Molecular Mass: 221.1467
• Monoisotopic Mass: 219.98802668
• SMILES: c1(c(Cl)cccc1)SCCCCl
• Canonical SMILES: ClCCCSc1ccccc1Cl
• InChI: InChI=1S/C9H10Cl2S/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,6-7H2
• InChIKey: CJKMDEQMVRWVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-[(3-chloropropyl)sulfanyl]benzene
• IUPAC Traditional name: 1-chloro-2-[(3-chloropropyl)sulfanyl]benzene
• Synonyms: 1-chloro-2-[(3-chloropropyl)sulfanyl]benzene

Database IDs

• MDL Number: MFCD11126918
• PubChem SID: 164324962
• PubChem CID: 22048693

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8261793
• LogD (pH = 7.4): 3.8261793
• Log P: 3.8261793
• Molar Refractivity: 57.8796 cm^3
• Polarizability: 22.59506 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.391

Product Information

• Purity: 95%