2-[4-methoxy-3-(methylsulfanyl)phenyl]acetonitrile

• ChemBase ID: 272811
• Molecular Formular: C10H11NOS
• Molecular Mass: 193.26544
• Monoisotopic Mass: 193.05613498
• SMILES: N#CCc1cc(c(cc1)OC)SC
• Canonical SMILES: N#CCc1ccc(c(c1)SC)OC
• InChI: InChI=1S/C10H11NOS/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3
• InChIKey: CIYDICDGNXZBIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methoxy-3-(methylsulfanyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-methoxy-3-(methylsulfanyl)phenyl]acetonitrile
• Synonyms: 2-[4-methoxy-3-(methylsulfanyl)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD18483191
• PubChem SID: 164328721
• PubChem CID: 52908207

CALCULATED PROPERTIES

• Acid pKa: 13.951332
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.139489
• LogD (pH = 7.4): 2.1394887
• Log P: 2.139489
• Molar Refractivity: 55.567 cm^3
• Polarizability: 21.25424 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%