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

• ChemBase ID: 44296
• Molecular Formular: C9H6N2O3S
• Molecular Mass: 222.22054
• Monoisotopic Mass: 222.00991306
• SMILES: c1c(cccc1C(=O)CSC#N)[N+](=O)[O-]
• Canonical SMILES: N#CSCC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N2O3S/c10-6-15-5-9(12)7-2-1-3-8(4-7)11(13)14/h1-4H,5H2
• InChIKey: ABKJWLHODKUEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6097-22-9
• MDL Number: MFCD02063052
• PubChem SID: 162049059
• PubChem CID: 5031676

CALCULATED PROPERTIES

• Acid pKa: 13.022311
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7536347
• LogD (pH = 7.4): 1.7536337
• Log P: 1.7536348
• Molar Refractivity: 57.3722 cm^3
• Polarizability: 20.7918 Å^3
• Polar Surface Area: 86.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

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

Product Information

• Purity: >95%