2-(naphthalen-2-ylsulfanyl)acetonitrile

• ChemBase ID: 82371
• Molecular Formular: C12H9NS
• Molecular Mass: 199.27156
• Monoisotopic Mass: 199.04557029
• SMILES: N#CCSc1cc2ccccc2cc1
• Canonical SMILES: N#CCSc1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H9NS/c13-7-8-14-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,8H2
• InChIKey: PFMHSJMACRLMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-ylsulfanyl)acetonitrile
• IUPAC Traditional name: 2-(naphthalen-2-ylsulfanyl)acetonitrile
• Synonyms: 2-(2-naphthylthio)acetonitrile

Database IDs

• CAS Number: 5324-69-6
• MDL Number: MFCD00067878
• PubChem SID: 162069490
• PubChem CID: 220248

CALCULATED PROPERTIES

• Polarizability: 24.49378 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.815538
• LogD (pH = 7.4): 2.815538
• Log P: 2.815538
• Molar Refractivity: 60.4786 cm^3