1-(3-chlorophenyl)-2-(cyanosulfanyl)ethan-1-one

• ChemBase ID: 44298
• Molecular Formular: C9H6ClNOS
• Molecular Mass: 211.66804
• Monoisotopic Mass: 210.9858625
• SMILES: C(#N)SCC(=O)c1cc(Cl)ccc1
• Canonical SMILES: N#CSCC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C9H6ClNOS/c10-8-3-1-2-7(4-8)9(12)5-13-6-11/h1-4H,5H2
• InChIKey: ZOCDIEMMAGMGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-2-(cyanosulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-2-(cyanosulfanyl)ethanone
• Synonyms: 2-(3-Chlorophenyl)-2-oxoethyl thiocyanate

Database IDs

• MDL Number: MFCD09027128
• PubChem SID: 162049061
• PubChem CID: 18526225

CALCULATED PROPERTIES

• Acid pKa: 13.264821
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4176953
• LogD (pH = 7.4): 2.4176946
• Log P: 2.4176953
• Molar Refractivity: 54.8523 cm^3
• Polarizability: 20.742388 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89 °C; 87-89°C

Safety Information

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

Product Information

• Purity: >95%