2-(cyanosulfanyl)-1-phenylethan-1-one

• ChemBase ID: 815779
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: S(C#N)CC(=O)c1ccccc1
• Canonical SMILES: N#CSCC(=O)c1ccccc1
• InChI: InChI=1S/C9H7NOS/c10-7-12-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
• InChIKey: DLLVIJACDVJDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanosulfanyl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(cyanosulfanyl)-1-phenylethanone
• Synonyms: PHENACYL THIOCYANATE

Database IDs

• CAS Number: 5399-30-4

CALCULATED PROPERTIES

• Acid pKa: 13.474005
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8136506
• LogD (pH = 7.4): 1.8136503
• Log P: 1.8136506
• Molar Refractivity: 50.0475 cm^3
• Polarizability: 18.85049 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%