3-[(4-methylphenyl)sulfanyl]propanenitrile

• ChemBase ID: 113742
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: N#CCCSc1ccc(cc1)C
• Canonical SMILES: N#CCCSc1ccc(cc1)C
• InChI: InChI=1S/C10H11NS/c1-9-3-5-10(6-4-9)12-8-2-7-11/h3-6H,2,8H2,1H3
• InChIKey: UAYGYWCMHLUBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)sulfanyl]propanenitrile
• IUPAC Traditional name: 3-[(4-methylphenyl)sulfanyl]propanenitrile
• Synonyms: 3-[(4-Methylphenyl)thio]propanenitrile

Database IDs

• MDL Number: MFCD02720468
• PubChem SID: 162098889
• PubChem CID: 220032

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7840512
• LogD (pH = 7.4): 2.7840512
• Log P: 2.7840512
• Molar Refractivity: 53.6706 cm^3
• Polarizability: 20.514164 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.372

Product Information

• Purity: 90+%