2-[(4-fluorophenyl)methanesulfonyl]ethanethioamide

• ChemBase ID: 96656
• Molecular Formular: C9H10FNO2S2
• Molecular Mass: 247.3096032
• Monoisotopic Mass: 247.01369879
• SMILES: S(=O)(=O)(CC(=S)N)Cc1ccc(cc1)F
• Canonical SMILES: NC(=S)CS(=O)(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C9H10FNO2S2/c10-8-3-1-7(2-4-8)5-15(12,13)6-9(11)14/h1-4H,5-6H2,(H2,11,14)
• InChIKey: AXJXBGORVIHNEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methanesulfonyl]ethanethioamide
• IUPAC Traditional name: 2-[(4-fluorophenyl)methanesulfonyl]ethanethioamide
• Synonyms: 2-(4-Fluorobenzylsulfonyl)thioacetamide; 2-(4-Fluoro-alpha-toluenesulfonyl)thioacetamide; 2-[(4-fluorobenzyl)sulphonyl]ethanethioamide; 2-[(4-fluorobenzyl)sulfonyl]ethanethioamide; 2-(4-氟-α-甲苯磺酰)硫代乙酰胺

Database IDs

• CAS Number: 175276-88-7
• EC Number: None
• MDL Number: MFCD00052941
• PubChem SID: 162083305
• PubChem CID: 2781866

CALCULATED PROPERTIES

• Acid pKa: 4.5576468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24827874
• LogD (pH = 7.4): -1.8169974
• Log P: 0.7358705
• Molar Refractivity: 60.9277 cm^3
• Polarizability: 24.285603 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-157°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%