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

• ChemBase ID: 44105
• Molecular Formular: C10H9NO3S2
• Molecular Mass: 255.31336
• Monoisotopic Mass: 255.00238515
• SMILES: S(=O)(=O)(c1ccc(C(=O)CSC#N)cc1)C
• Canonical SMILES: N#CSCC(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C10H9NO3S2/c1-16(13,14)9-4-2-8(3-5-9)10(12)6-15-7-11/h2-5H,6H2,1H3
• InChIKey: MPTQKIMSSOFYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanosulfanyl)-1-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC Traditional name: 2-(cyanosulfanyl)-1-(4-methanesulfonylphenyl)ethanone
• Synonyms: 2-[4-(methylsulfonyl)phenyl]-2-oxoethyl thiocyanate; 2-[4-(Methylsulfonyl)phenyl]-2-oxoethylthiocyanate; 2-[4-(Methylsulphonyl)phenyl]-2-oxoethyl thiocyanate

Database IDs

• CAS Number: 937602-21-6
• MDL Number: MFCD09027114
• PubChem SID: 162048868
• PubChem CID: 18526209

CALCULATED PROPERTIES

• Acid pKa: 12.948574
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6539591
• LogD (pH = 7.4): 0.6539579
• Log P: 0.6539591
• Molar Refractivity: 64.0511 cm^3
• Polarizability: 24.88209 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149 °C; 147-149°C

Safety Information

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

Product Information

• Purity: >95%