2-chloro-6-(methylsulfanyl)benzonitrile

• ChemBase ID: 248064
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: c1(C#N)c(SC)cccc1Cl
• Canonical SMILES: CSc1cccc(c1C#N)Cl
• InChI: InChI=1S/C8H6ClNS/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3
• InChIKey: PMOQQMPIMGZLDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(methylsulfanyl)benzonitrile
• IUPAC Traditional name: 2-chloro-6-(methylsulfanyl)benzonitrile
• Synonyms: 2-chloro-6-(methylsulfanyl)benzonitrile

Database IDs

• MDL Number: MFCD16780144
• PubChem SID: 164303974
• PubChem CID: 54197061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0616038
• LogD (pH = 7.4): 3.0616038
• Log P: 3.0616038
• Molar Refractivity: 49.3433 cm^3
• Polarizability: 18.931984 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.867

Product Information

• Purity: 95%