2-(cyanosulfanyl)-1-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 44103
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: C(#N)SCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CSC#N
• InChI: InChI=1S/C10H9NO2S/c1-13-9-4-2-8(3-5-9)10(12)6-14-7-11/h2-5H,6H2,1H3
• InChIKey: OBXOJFFFVRRRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanosulfanyl)-1-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(cyanosulfanyl)-1-(4-methoxyphenyl)ethanone
• Synonyms: 2-(4-Methoxyphenyl)-2-oxoethyl thiocyanate

Database IDs

• CAS Number: 6097-26-3
• MDL Number: MFCD01332833
• PubChem SID: 162048866
• PubChem CID: 5024568

CALCULATED PROPERTIES

• Acid pKa: 13.59474
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6559793
• LogD (pH = 7.4): 1.655979
• Log P: 1.6559793
• Molar Refractivity: 56.5107 cm^3
• Polarizability: 21.377258 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C; 125-127°C

Safety Information

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

Product Information

• Purity: >95%