2-(cyanosulfanyl)-1-(naphthalen-2-yl)ethan-1-one

• ChemBase ID: 44299
• Molecular Formular: C13H9NOS
• Molecular Mass: 227.28166
• Monoisotopic Mass: 227.04048491
• SMILES: C(#N)SCC(=O)c1cc2c(cc1)cccc2
• Canonical SMILES: N#CSCC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H9NOS/c14-9-16-8-13(15)12-6-5-10-3-1-2-4-11(10)7-12/h1-7H,8H2
• InChIKey: FGMSBOSKVIWYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanosulfanyl)-1-(naphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-(cyanosulfanyl)-1-(naphthalen-2-yl)ethanone
• Synonyms: 2-(2-Naphthyl)-2-oxoethyl thiocyanate; 2-Naphth-2-yl-2-oxoethyl thiocyanate

Database IDs

• CAS Number: 19339-62-9
• MDL Number: MFCD00021644
• PubChem SID: 162049062
• PubChem CID: 97110

CALCULATED PROPERTIES

• Acid pKa: 13.338773
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8031273
• LogD (pH = 7.4): 2.8031268
• Log P: 2.8031273
• Molar Refractivity: 66.4977 cm^3
• Polarizability: 26.391869 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%