2-[(2,4-dichlorophenyl)sulfanyl]acetonitrile

• ChemBase ID: 82766
• Molecular Formular: C8H5Cl2NS
• Molecular Mass: 218.103
• Monoisotopic Mass: 216.95197553
• SMILES: N#CCSc1c(cc(cc1)Cl)Cl
• Canonical SMILES: N#CCSc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H5Cl2NS/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2
• InChIKey: YNQODSRRTQZVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dichlorophenyl)sulfanyl]acetonitrile
• IUPAC Traditional name: 2-[(2,4-dichlorophenyl)sulfanyl]acetonitrile
• Synonyms: 2-[(2,4-dichlorophenyl)thio]acetonitrile

Database IDs

• CAS Number: 103575-48-0
• MDL Number: MFCD00068061
• PubChem SID: 162069885
• PubChem CID: 2779061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0341506
• LogD (pH = 7.4): 3.0341506
• Log P: 3.0341506
• Molar Refractivity: 53.638 cm^3
• Polarizability: 20.68765 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%